LAMMPS (10 Jan 2012) Processor partition = 1 # temperature accelerated dynamics model for a single vacancy in bulk Si # events occur when a neighboring atom diffuses to the vacant site # run this on multiple partitions as # mpirun -np 3 lmp_g++ -partition 3x1 -in in.tad units metal atom_style atomic atom_modify map array boundary p p p atom_modify sort 0 0.0 # temperatures variable tlo equal 1800.0 variable thi equal 2400.0 # coordination number cutoff variable r equal 2.835 # minimization parameters variable etol equal 1.0e-5 variable ftol equal 1.0e-5 variable maxiter equal 100 variable maxeval equal 100 variable dmax equal 1.0e-1 # diamond unit cell variable a equal 5.431 lattice custom $a a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25 lattice custom 5.431 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25 Lattice spacing in x,y,z = 5.431 5.431 5.431 region myreg block 0 4 0 4 0 4 create_box 1 myreg Created orthogonal box = (0 0 0) to (21.724 21.724 21.724) 1 by 1 by 1 MPI processor grid create_atoms 1 region myreg Created 512 atoms mass 1 28.06 group Si type 1 512 atoms in group Si velocity all create ${thi} 5287286 mom yes rot yes dist gaussian velocity all create 2400 5287286 mom yes rot yes dist gaussian # make a vacancy group del id 300 1 atoms in group del delete_atoms group del Deleted 1 atoms, new total = 511 pair_style sw pair_coeff * * Si.sw Si thermo 10 fix 1 all nve fix 2 all langevin ${thi} ${thi} 0.1 48278 fix 2 all langevin 2400 ${thi} 0.1 48278 fix 2 all langevin 2400 2400 0.1 48278 timestep 1.0e-3 neighbor 1.0 bin neigh_modify every 1 delay 10 check yes # equilibrate run 1000 Memory usage per processor = 2.02216 Mbytes Step Temp E_pair E_mol TotEng Press 0 2397.3877 -2211.666 0 -2053.6238 16437.395 10 1408.3954 -2139.6418 0 -2046.7966 19704.911 20 1093.6239 -2098.8191 0 -2026.7244 19039.499 30 1697.5623 -2125.7046 0 -2013.7967 14407.763 40 1432.3638 -2098.9446 0 -2004.5194 13762.586 50 1355.5121 -2075.899 0 -1986.54 15232.765 60 1740.8873 -2091.9136 0 -1977.1496 12856.126 70 1729.3154 -2080.3289 0 -1966.3278 13304.077 80 1544.9927 -2060.2808 0 -1958.4307 14545.574 90 1856.846 -2074.3867 0 -1951.9784 14679.213 100 1926.6837 -2075.6481 0 -1948.6359 15581.373 110 1952.0127 -2066.2941 0 -1937.6122 17867.407 120 2127.5273 -2070.5556 0 -1930.3033 18800.477 130 2263.2625 -2070.7786 0 -1921.5783 17480.258 140 2108.2074 -2055.1663 0 -1916.1876 18061.09 150 2108.0709 -2056.9914 0 -1918.0217 16185.697 160 2250.38 -2061.9776 0 -1913.6265 14775.208 170 2094.3406 -2051.5912 0 -1913.5267 15618.246 180 2133.2342 -2054.0585 0 -1913.43 14703.698 190 2167.8664 -2054.4793 0 -1911.5678 14412.634 200 2081.1592 -2044.2284 0 -1907.0328 16067.013 210 2193.7422 -2046.2424 0 -1901.6251 17491.305 220 2402.1726 -2058.7802 0 -1900.4225 16445.048 230 2236.7528 -2050.463 0 -1903.0103 15555.164 240 2073.9668 -2040.1169 0 -1903.3955 14943.188 250 2257.4854 -2050.8203 0 -1902.0008 15445.431 260 2315.568 -2051.1362 0 -1898.4877 16359.564 270 2262.0937 -2049.0576 0 -1899.9343 15948.584 280 2309.251 -2049.7917 0 -1897.5597 14754.994 290 2222.9618 -2047.2347 0 -1900.6911 14707.58 300 2150.8078 -2041.3575 0 -1899.5705 16172.518 310 2228.9047 -2040.8171 0 -1893.8817 17426.066 320 2376.2682 -2048.5423 0 -1891.8923 15802.606 330 2320.7227 -2042.4295 0 -1889.4413 16474.996 340 2310.4682 -2042.508 0 -1890.1957 16597.877 350 2466.8374 -2045.3922 0 -1882.7716 17771.513 360 2382.7707 -2044.9519 0 -1887.8733 16757.953 370 2318.9975 -2047.2097 0 -1894.3352 15267.698 380 2227.9435 -2038.9468 0 -1892.0748 15167.633 390 2241.238 -2035.6191 0 -1887.8707 16413.388 400 2298.3869 -2035.5143 0 -1883.9985 17573.361 410 2439.1094 -2041.2185 0 -1880.4259 17417.366 420 2438.0816 -2040.4181 0 -1879.6933 17000.799 430 2419.621 -2039.4524 0 -1879.9446 17277.841 440 2400.3962 -2036.392 0 -1878.1515 17353.749 450 2400.084 -2034.8541 0 -1876.6341 17301.395 460 2443.232 -2038.2591 0 -1877.1947 15880.125 470 2399.563 -2032.3026 0 -1874.117 14524.504 480 2379.1642 -2028.2813 0 -1871.4404 15080.571 490 2257.134 -2030.7105 0 -1881.9142 13267.538 500 2303.4365 -2033.254 0 -1881.4053 13303.626 510 2224.8834 -2029.9027 0 -1883.2324 15142.358 520 2259.6418 -2032.3898 0 -1883.4281 14426.825 530 2244.3528 -2036.563 0 -1888.6093 13611.835 540 2289.2186 -2033.577 0 -1882.6656 14593.524 550 2314.1805 -2030.4002 0 -1877.8432 16550.978 560 2434.1597 -2038.2171 0 -1877.7507 15320.174 570 2356.8023 -2033.9511 0 -1878.5843 15767.645 580 2448.0436 -2037.9988 0 -1876.6172 15958.914 590 2483.692 -2034.8435 0 -1871.1118 16533.816 600 2428.7684 -2032.2828 0 -1872.1719 17139.354 610 2369.1226 -2030.2599 0 -1874.081 15171.807 620 2351.8958 -2032.3817 0 -1877.3384 12759.907 630 2419.4363 -2037.1648 0 -1877.6691 12759.528 640 2306.8968 -2027.1601 0 -1875.0833 13699.543 650 2240.4669 -2023.1048 0 -1875.4073 14586.771 660 2303.5839 -2027.6735 0 -1875.8151 15077.465 670 2379.955 -2030.0505 0 -1873.1575 15633.06 680 2354.1404 -2030.6415 0 -1875.4502 16414.371 690 2427.7365 -2032.9922 0 -1872.9493 17097.223 700 2475.846 -2034.693 0 -1871.4786 18851.309 710 2456.3338 -2031.7442 0 -1869.8161 19487.645 720 2447.4768 -2037.4819 0 -1876.1377 17474.031 730 2435.1585 -2037.6942 0 -1877.162 16882.364 740 2391.3302 -2037.1798 0 -1879.5369 16071.534 750 2326.452 -2029.9922 0 -1876.6263 16117.229 760 2257.6714 -2022.4776 0 -1873.6458 17738.278 770 2371.2269 -2027.8008 0 -1871.4832 18100.791 780 2407.1838 -2030.3917 0 -1871.7037 17026.917 790 2367.9404 -2026.9448 0 -1870.8438 16038.578 800 2374.6123 -2033.0121 0 -1876.4713 14038.371 810 2424.6786 -2036.3506 0 -1876.5093 14206.078 820 2168.9017 -2026.7054 0 -1883.7256 16263.054 830 2323.0047 -2033.1056 0 -1879.967 17703.971 840 2498.7372 -2040.984 0 -1876.2606 17876.907 850 2460.7818 -2036.0467 0 -1873.8254 18545.104 860 2492.3205 -2034.6257 0 -1870.3253 19534.056 870 2575.2601 -2040.6532 0 -1870.8852 18719.18 880 2401.7961 -2030.4479 0 -1872.1151 17576.352 890 2386.7565 -2029.1495 0 -1871.8081 16681.21 900 2331.1129 -2028.8907 0 -1875.2175 14827.322 910 2414.7425 -2029.6198 0 -1870.4335 15192.331 920 2454.6751 -2027.6775 0 -1865.8587 15974.309 930 2428.2206 -2031.2363 0 -1871.1615 16206.415 940 2338.8519 -2027.1405 0 -1872.9572 15790.925 950 2342.8708 -2025.5463 0 -1871.0979 14662.456 960 2446.3658 -2027.9008 0 -1866.6298 16178.407 970 2479.8875 -2029.3424 0 -1865.8616 15827.32 980 2477.0203 -2028.29 0 -1864.9982 14789.439 990 2409.3478 -2024.9793 0 -1866.1486 14519.793 1000 2403.9699 -2022.9475 0 -1864.4714 15470.426 Loop time of 2.3058 on 1 procs for 1000 steps with 511 atoms Pair time (%) = 2.22045 (96.2982) Neigh time (%) = 0.0381374 (1.65398) Comm time (%) = 0.00928426 (0.402647) Outpt time (%) = 0.00088644 (0.0384439) Other time (%) = 0.0370476 (1.60671) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1021 ave 1021 max 1021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13046 ave 13046 max 13046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13046 Ave neighs/atom = 25.5303 Neighbor list builds = 56 Dangerous builds = 0 # Eliminate COM motion velocity all zero linear # only output atoms near vacancy compute coord all coord/atom $r compute coord all coord/atom 2.835 dump events all custom 1 dump.prd id type x y z dump_modify events thresh c_coord != 4 compute patom all pe/atom compute pe all reduce sum c_patom compute satom all stress/atom compute str all reduce sum c_satom[1] c_satom[2] c_satom[3] variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol) thermo_style custom step temp pe c_pe press v_press compute event all event/displace 1.0 unfix 1 unfix 2 fix 1 all nvt temp ${thi} ${thi} 0.1 fix 1 all nvt temp 2400 ${thi} 0.1 fix 1 all nvt temp 2400 2400 0.1 # tad nsteps nevent tlo thi delta_conf tmax compute # [min etol ftol niter neval] # [neb etol_neb ftol_neb n1steps n2steps nevery] # [min_style min_style] # [neb_style min_style] # [neb_log logfile] tad 2000 50 ${tlo} ${thi} 0.05 1.0 event min ${etol} ${ftol} ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb tad 2000 50 1800 ${thi} 0.05 1.0 event min ${etol} ${ftol} ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb tad 2000 50 1800 2400 0.05 1.0 event min ${etol} ${ftol} ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb tad 2000 50 1800 2400 0.05 1.0 event min 1e-05 ${ftol} ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb tad 2000 50 1800 2400 0.05 1.0 event min 1e-05 1e-05 ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb tad 2000 50 1800 2400 0.05 1.0 event min 1e-05 1e-05 100 ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb tad 2000 50 1800 2400 0.05 1.0 event min 1e-05 1e-05 100 100 neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb Memory usage per processor = 4.42542 Mbytes Step Temp PotEng pe Press press 1000 2402.628 -2022.9475 -2022.9475 15461.21 -15461.21 1010 2402.628 -2209.0552 -2209.0552 13124.77 -13124.77 1020 2402.628 -2213.2419 -2213.2419 13109.348 -13109.348 1022 2402.628 -2213.2803 -2213.2803 13111.643 -13111.643 Loop time of 0.0566721 on 1 procs for 22 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2022.94753371 -2213.26863148 -2213.28029768 Force two-norm initial, final = 70.3784 0.377272 Force max component initial, final = 5.75308 0.037084 Final line search alpha, max atom move = 0.0625 0.00231775 Iterations, force evaluations = 22 50 Pair time (%) = 2.27449 (4013.43) Neigh time (%) = 0.0394623 (69.6327) Comm time (%) = 0.00973201 (17.1725) Outpt time (%) = 0.00102448 (1.80774) Other time (%) = -2.26804 (-4002.04) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14256 ave 14256 max 14256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14256 Ave neighs/atom = 27.8982 Neighbor list builds = 2 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 1000 2402.628 -2022.9475 -2022.9475 15461.21 -15461.21 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 1150 0 -2208.1718 -2208.1718 -3227.0211 3227.0211 1160 1.1733253e-07 -2208.1719 -2208.1719 -3227.0379 3227.0379 1170 1.2862776e-06 -2208.1726 -2208.1726 -3227.2138 3227.2138 1180 6.2760279e-06 -2208.1756 -2208.1756 -3227.9792 3227.9792 1190 3.3601038e-05 -2208.1922 -2208.1922 -3232.1574 3232.1574 1200 0.00013019566 -2208.2515 -2208.2515 -3247.1018 3247.1018 1210 0.00057570453 -2208.5222 -2208.5222 -3316.5011 3316.5011 1220 0.0016320654 -2209.1721 -2209.1721 -3492.6305 3492.6305 1230 0.0027148483 -2210.2729 -2210.2729 -3760.8155 3760.8155 1240 0.0024756439 -2211.5384 -2211.5384 -3542.7558 3542.7558 1250 0.0041839228 -2212.4358 -2212.4358 -3309.7579 3309.7579 1260 0.00019350505 -2209.2944 -2209.2944 -3498.3492 3498.3492 1270 0.0005266455 -2210.565 -2210.565 -3701.4099 3701.4099 1280 0.0013037694 -2211.6611 -2211.6611 -3514.6377 3514.6377 1290 0.00014758664 -2212.7112 -2212.7112 -3419.5491 3419.5491 1300 0.00056144907 -2213.0208 -2213.0208 -3366.2897 3366.2897 1310 1.2576152e-06 -2213.2324 -2213.2324 -3376.2886 3376.2886 1320 8.0337785e-05 -2213.2583 -2213.2583 -3398.8974 3398.8974 1330 7.8785645e-07 -2213.2969 -2213.2969 -3380.1374 3380.1374 1340 5.5694247e-06 -2213.2975 -2213.2975 -3385.1786 3385.1786 1350 6.9876434e-05 -2213.2909 -2213.2909 -3384.8581 3384.8581 Loop time of 0.206951 on 1 procs for 200 steps with 511 atoms Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -2208.17179808 -2213.29319585 -2213.29085797 Force two-norm initial, final = 11.6554 0.335826 Force max component initial, final = 6.62337 0.0362959 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 200 200 Pair time (%) = 0.183106 (88.478) Neigh time (%) = 0.00130606 (0.631094) Comm time (%) = 0.00165701 (0.800676) Outpt time (%) = 0.00134087 (0.647914) Other time (%) = 0.019541 (9.44234) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14258 ave 14258 max 14258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14258 Ave neighs/atom = 27.9022 Neighbor list builds = 2 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 1350 0 -2213.2909 -2213.2909 -3384.8586 3384.8586 1360 9.740913e-11 -2213.2909 -2213.2909 -3384.8586 3384.8586 1370 1.0680847e-09 -2213.2909 -2213.2909 -3384.8586 3384.8586 1380 5.2164951e-09 -2213.2909 -2213.2909 -3384.8585 3384.8585 1390 2.8072894e-08 -2213.2909 -2213.2909 -3384.8579 3384.8579 1400 1.1094315e-07 -2213.2908 -2213.2908 -3384.8557 3384.8557 1410 5.3869668e-07 -2213.2907 -2213.2907 -3384.8451 3384.8451 1420 2.0968729e-06 -2213.2904 -2213.2904 -3384.8124 3384.8124 1430 9.9189874e-06 -2213.2886 -2213.2886 -3384.7473 3384.7473 1440 3.162191e-05 -2213.2813 -2213.2813 -3385.2135 3385.2135 1450 8.1692841e-05 -2213.2346 -2213.2346 -3388.5611 3388.5611 1460 5.5542794e-09 -2213.2194 -2213.2194 -3390.1489 3390.1489 1470 3.2030586e-07 -2213.222 -2213.222 -3389.9284 3389.9284 1480 8.5704734e-07 -2213.2313 -2213.2313 -3389.5386 3389.5386 1490 2.3162399e-10 -2213.2352 -2213.2352 -3389.2452 3389.2452 1500 4.2370897e-08 -2213.2356 -2213.2356 -3389.2006 3389.2006 1510 1.7640748e-07 -2213.2388 -2213.2388 -3388.9272 3388.9272 Loop time of 0.16421 on 1 procs for 160 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2213.29085797 -2213.23820957 -2213.23875112 Force two-norm initial, final = 0.335826 0.00809973 Force max component initial, final = 0.0362959 0.000736646 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 160 160 Pair time (%) = 0.141213 (85.9953) Neigh time (%) = 0 (0) Comm time (%) = 0.00129986 (0.791584) Outpt time (%) = 0.000990629 (0.60327) Other time (%) = 0.0207067 (12.6099) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14256 ave 14256 max 14256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14256 Ave neighs/atom = 27.8982 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 1550 0 -2212.7878 -2212.7878 -3603.9978 3603.9978 1560 8.5937597e-10 -2212.7878 -2212.7878 -3603.9976 3603.9976 1570 9.4221974e-09 -2212.7878 -2212.7878 -3603.9952 3603.9952 1580 4.5997797e-08 -2212.7878 -2212.7878 -3603.9849 3603.9849 1590 2.4700006e-07 -2212.7879 -2212.7879 -3603.9283 3603.9283 1600 9.6740827e-07 -2212.7884 -2212.7884 -3603.7217 3603.7217 1610 4.5086458e-06 -2212.7905 -2212.7905 -3602.6662 3602.6662 1620 1.4938245e-05 -2212.797 -2212.797 -3598.91 3598.91 1630 3.368484e-05 -2212.8116 -2212.8116 -3581.0284 3581.0284 1640 2.2812554e-05 -2212.819 -2212.819 -3561.2473 3561.2473 1650 1.6694571e-05 -2212.8229 -2212.8229 -3537.3927 3537.3927 1660 1.178121e-05 -2212.8229 -2212.8229 -3524.9391 3524.9391 1670 6.2482459e-07 -2212.8265 -2212.8265 -3531.1619 3531.1619 1680 1.0890234e-06 -2212.827 -2212.827 -3534.188 3534.188 1690 3.986313e-08 -2212.8271 -2212.8271 -3540.0966 3540.0966 1700 3.6991708e-08 -2212.8272 -2212.8272 -3540.5581 3540.5581 1710 1.0460742e-07 -2212.8273 -2212.8273 -3539.2859 3539.2859 1716 9.1985495e-09 -2212.8273 -2212.8273 -3538.6767 3538.6767 Loop time of 0.167138 on 1 procs for 166 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2212.78775693 -2212.82728644 -2212.827288 Force two-norm initial, final = 0.997487 0.00937149 Force max component initial, final = 0.231841 0.00102351 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 166 166 Pair time (%) = 0.151069 (90.3861) Neigh time (%) = 0 (0) Comm time (%) = 0.00135732 (0.812094) Outpt time (%) = 0.00107479 (0.643057) Other time (%) = 0.0136364 (8.15874) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14248 ave 14248 max 14248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14248 Ave neighs/atom = 27.8826 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 1716 0 -2212.8273 -2212.8273 -3538.6767 3538.6767 1717 6.1538879e-16 -2212.8273 -2212.8273 -3538.6767 3538.6767 Loop time of 0.00215912 on 1 procs for 1 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2212.827288 -2212.827288 -2212.827288 Force two-norm initial, final = 0.00937371 0.00937371 Force max component initial, final = 0.00102355 0.00102355 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1 1 Pair time (%) = 0.0019362 (89.6754) Neigh time (%) = 0 (0) Comm time (%) = 1.5974e-05 (0.739841) Outpt time (%) = 0 (0) Other time (%) = 0.000206947 (9.58481) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14250 ave 14250 max 14250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14250 Ave neighs/atom = 27.8865 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 1950 0 -2209.3761 -2209.3761 -3142.2135 3142.2135 1960 8.0693615e-08 -2209.3762 -2209.3762 -3142.2256 3142.2256 1970 8.8464021e-07 -2209.3766 -2209.3766 -3142.3526 3142.3526 1980 4.3168586e-06 -2209.3787 -2209.3787 -3142.9055 3142.9055 1990 2.3126608e-05 -2209.3902 -2209.3902 -3145.9262 3145.9262 2000 8.9819028e-05 -2209.4311 -2209.4311 -3156.7676 3156.7676 2010 0.00040151573 -2209.6209 -2209.6209 -3207.9128 3207.9128 2020 0.0011726103 -2210.098 -2210.098 -3344.7411 3344.7411 2030 0.0019560621 -2210.9298 -2210.9298 -3581.0137 3581.0137 2040 0.00078571943 -2211.5357 -2211.5357 -3446.0011 3446.0011 2050 6.3506492e-06 -2212.4197 -2212.4197 -3498.58 3498.58 2060 0.00024646572 -2212.3642 -2212.3642 -3493.4062 3493.4062 2070 7.9785049e-05 -2212.1449 -2212.1449 -3500.0533 3500.0533 2080 0.00014139966 -2211.6501 -2211.6501 -3498.8228 3498.8228 2090 8.8179033e-06 -2211.6034 -2211.6034 -3481.3701 3481.3701 2100 5.8560005e-07 -2211.4398 -2211.4398 -3463.5113 3463.5113 2110 5.9613318e-07 -2211.4379 -2211.4379 -3482.3939 3482.3939 2120 1.3118683e-06 -2211.4286 -2211.4286 -3475.6555 3475.6555 2130 2.1594801e-06 -2211.3815 -2211.3815 -3472.4272 3472.4272 2140 1.1837736e-07 -2211.358 -2211.358 -3476.0878 3476.0878 2150 6.016045e-08 -2211.3398 -2211.3398 -3473.3638 3473.3638 Loop time of 0.207419 on 1 procs for 200 steps with 511 atoms Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -2209.37612147 -2211.33982433 -2211.33982433 Force two-norm initial, final = 9.66579 0.127962 Force max component initial, final = 5.33469 0.0713942 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 200 200 Pair time (%) = 0.180259 (86.9056) Neigh time (%) = 0 (0) Comm time (%) = 0.00163841 (0.789905) Outpt time (%) = 0.00134635 (0.649097) Other time (%) = 0.0241754 (11.6554) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14232 ave 14232 max 14232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14232 Ave neighs/atom = 27.8513 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 2150 0 -2211.3398 -2211.3398 -3473.3638 3473.3638 2160 1.4142515e-11 -2211.3398 -2211.3398 -3473.3639 3473.3639 2170 1.5504963e-10 -2211.3398 -2211.3398 -3473.3647 3473.3647 2180 7.5673771e-10 -2211.3398 -2211.3398 -3473.3681 3473.3681 2190 4.0578306e-09 -2211.3398 -2211.3398 -3473.3868 3473.3868 2200 1.5811818e-08 -2211.3398 -2211.3398 -3473.4548 3473.4548 2210 7.174816e-08 -2211.3398 -2211.3398 -3473.794 3473.794 2220 2.1504708e-07 -2211.3396 -2211.3396 -3474.8973 3474.8973 2230 1.4681933e-07 -2211.3381 -2211.3381 -3477.9351 3477.9351 2240 1.5319066e-07 -2211.3341 -2211.3341 -3475.7509 3475.7509 2250 3.8051471e-07 -2211.3205 -2211.3205 -3476.1759 3476.1759 2260 3.1536309e-09 -2211.3176 -2211.3176 -3476.7038 3476.7038 2263 7.436273e-09 -2211.3174 -2211.3174 -3476.4686 3476.4686 Loop time of 0.11577 on 1 procs for 113 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2211.33982433 -2211.31748495 -2211.31741581 Force two-norm initial, final = 0.127962 0.00946178 Force max component initial, final = 0.0713942 0.00261171 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 113 113 Pair time (%) = 0.103365 (89.2853) Neigh time (%) = 0 (0) Comm time (%) = 0.000912428 (0.788139) Outpt time (%) = 0.000724077 (0.625445) Other time (%) = 0.0107679 (9.30116) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14240 ave 14240 max 14240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14240 Ave neighs/atom = 27.8669 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 2350 0 -2212.7804 -2212.7804 -3607.4239 3607.4239 2360 9.4000454e-10 -2212.7804 -2212.7804 -3607.4237 3607.4237 2370 1.0306238e-08 -2212.7804 -2212.7804 -3607.4212 3607.4212 2380 5.031458e-08 -2212.7804 -2212.7804 -3607.4106 3607.4106 2390 2.7020258e-07 -2212.7805 -2212.7805 -3607.352 3607.352 2400 1.058764e-06 -2212.781 -2212.781 -3607.1382 3607.1382 2410 4.9426779e-06 -2212.7834 -2212.7834 -3606.0444 3606.0444 2420 1.654706e-05 -2212.7905 -2212.7905 -3602.1273 3602.1273 2430 3.9147993e-05 -2212.8065 -2212.8065 -3582.9604 3582.9604 2440 2.599912e-05 -2212.8147 -2212.8147 -3562.2477 3562.2477 2450 1.9911897e-05 -2212.8202 -2212.8202 -3539.4891 3539.4891 2460 1.0451866e-05 -2212.825 -2212.825 -3537.3626 3537.3626 2470 1.2480977e-06 -2212.8265 -2212.8265 -3534.4046 3534.4046 2480 1.3635312e-06 -2212.8269 -2212.8269 -3537.8031 3537.8031 2490 2.854552e-07 -2212.827 -2212.827 -3538.2063 3538.2063 2500 4.1826301e-08 -2212.827 -2212.827 -3538.3754 3538.3754 2510 2.2559061e-07 -2212.8271 -2212.8271 -3539.1749 3539.1749 2520 3.613106e-07 -2212.8272 -2212.8272 -3540.6302 3540.6302 2527 2.7240166e-08 -2212.8273 -2212.8273 -3540.3483 3540.3483 Loop time of 0.178834 on 1 procs for 177 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2212.78036278 -2212.82727357 -2212.82727535 Force two-norm initial, final = 1.04323 0.00967124 Force max component initial, final = 0.23682 0.00197849 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 177 177 Pair time (%) = 0.160984 (90.0185) Neigh time (%) = 0 (0) Comm time (%) = 0.00143433 (0.802044) Outpt time (%) = 0.00115323 (0.644861) Other time (%) = 0.0152628 (8.53464) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14248 ave 14248 max 14248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14248 Ave neighs/atom = 27.8826 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 2527 0 -2212.8273 -2212.8273 -3540.3483 3540.3483 2530 6.5117747e-15 -2212.8273 -2212.8273 -3540.3483 3540.3483 2540 1.9545235e-13 -2212.8273 -2212.8273 -3540.3483 3540.3483 2550 1.6784108e-12 -2212.8273 -2212.8273 -3540.3483 3540.3483 2560 7.7534117e-12 -2212.8273 -2212.8273 -3540.3482 3540.3482 2570 4.0273262e-11 -2212.8273 -2212.8273 -3540.3478 3540.3478 2580 1.5728048e-10 -2212.8273 -2212.8273 -3540.3465 3540.3465 2584 2.9457297e-10 -2212.8273 -2212.8273 -3540.3449 3540.3449 Loop time of 0.0588851 on 1 procs for 57 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2212.82727535 -2212.82727544 -2212.82727546 Force two-norm initial, final = 0.010164 0.00999439 Force max component initial, final = 0.00221896 0.00221473 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 57 57 Pair time (%) = 0.0531199 (90.2094) Neigh time (%) = 0 (0) Comm time (%) = 0.000482321 (0.819088) Outpt time (%) = 0.000423193 (0.718676) Other time (%) = 0.00485969 (8.25283) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14250 ave 14250 max 14250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14250 Ave neighs/atom = 27.8865 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 2800 0 -2208.8483 -2208.8483 -3052.5382 3052.5382 2810 1.0526723e-07 -2208.8484 -2208.8484 -3052.554 3052.554 2820 1.1540113e-06 -2208.849 -2208.849 -3052.719 3052.719 2830 5.6307037e-06 -2208.8517 -2208.8517 -3053.4377 3053.4377 2840 3.0146991e-05 -2208.8667 -2208.8667 -3057.3621 3057.3621 2850 0.00011682313 -2208.9199 -2208.9199 -3071.417 3071.417 2860 0.00051666017 -2209.163 -2209.163 -3137.0904 3137.0904 2870 0.0014589928 -2209.7452 -2209.7452 -3307.7773 3307.7773 2880 0.0021638981 -2210.6474 -2210.6474 -3593.9277 3593.9277 2890 0.00083599037 -2211.2809 -2211.2809 -3429.1378 3429.1378 2900 0.001071445 -2212.3606 -2212.3606 -3459.5023 3459.5023 2910 2.2055098e-05 -2212.4862 -2212.4862 -3480.818 3480.818 2920 0.00015499474 -2212.3629 -2212.3629 -3474.9632 3474.9632 2930 0.00024444951 -2211.5607 -2211.5607 -3445.2075 3445.2075 2940 1.2317244e-06 -2211.2116 -2211.2116 -3459.6284 3459.6284 2950 1.0919294e-05 -2211.2288 -2211.2288 -3486.2261 3486.2261 2960 1.6502675e-06 -2211.2494 -2211.2494 -3474.589 3474.589 2970 1.6690579e-07 -2211.2514 -2211.2514 -3477.3058 3477.3058 2980 4.4074837e-07 -2211.2592 -2211.2592 -3475.0467 3475.0467 2990 1.5269423e-06 -2211.284 -2211.284 -3473.9852 3473.9852 3000 8.0527694e-09 -2211.2972 -2211.2972 -3477.6674 3477.6674 Loop time of 0.208158 on 1 procs for 200 steps with 511 atoms Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -2208.84830981 -2211.29722847 -2211.29722847 Force two-norm initial, final = 11.0399 0.0851206 Force max component initial, final = 6.46908 0.0426169 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 200 200 Pair time (%) = 0.180782 (86.8486) Neigh time (%) = 0 (0) Comm time (%) = 0.00163007 (0.783092) Outpt time (%) = 0.0013473 (0.647251) Other time (%) = 0.0243983 (11.7211) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14232 ave 14232 max 14232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14232 Ave neighs/atom = 27.8513 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 3000 0 -2211.2972 -2211.2972 -3477.6674 3477.6674 3010 6.2579993e-12 -2211.2972 -2211.2972 -3477.6674 3477.6674 3020 6.860886e-11 -2211.2972 -2211.2972 -3477.6668 3477.6668 3030 3.348551e-10 -2211.2972 -2211.2972 -3477.6645 3477.6645 3040 1.79564e-09 -2211.2972 -2211.2972 -3477.6519 3477.6519 3050 6.9975603e-09 -2211.2972 -2211.2972 -3477.6058 3477.6058 3060 3.1771832e-08 -2211.2972 -2211.2972 -3477.3753 3477.3753 3070 9.5376116e-08 -2211.2969 -2211.2969 -3476.6213 3476.6213 3080 9.2928516e-08 -2211.2953 -2211.2953 -3474.4887 3474.4887 3090 1.4617599e-07 -2211.2912 -2211.2912 -3476.0725 3476.0725 3100 2.7727432e-07 -2211.2813 -2211.2813 -3476.6436 3476.6436 3105 3.4708892e-08 -2211.2815 -2211.2815 -3475.5206 3475.5206 Loop time of 0.109678 on 1 procs for 105 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2211.29722847 -2211.28141339 -2211.28152071 Force two-norm initial, final = 0.0851206 0.00924307 Force max component initial, final = 0.0426169 0.00347619 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 105 105 Pair time (%) = 0.0961735 (87.6871) Neigh time (%) = 0 (0) Comm time (%) = 0.000856161 (0.780613) Outpt time (%) = 0.000671625 (0.612361) Other time (%) = 0.0119767 (10.9199) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14240 ave 14240 max 14240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14240 Ave neighs/atom = 27.8669 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 1650 0 -2212.7465 -2212.7465 -3601.6034 3601.6034 1660 9.4000614e-10 -2212.7465 -2212.7465 -3601.6032 3601.6032 1670 1.0306268e-08 -2212.7466 -2212.7466 -3601.6008 3601.6008 1680 5.0314608e-08 -2212.7466 -2212.7466 -3601.5904 3601.5904 1690 2.7020746e-07 -2212.7467 -2212.7467 -3601.5334 3601.5334 1700 1.0586915e-06 -2212.7472 -2212.7472 -3601.325 3601.325 1710 4.9436645e-06 -2212.7496 -2212.7496 -3600.2607 3600.2607 1720 1.6514572e-05 -2212.7568 -2212.7568 -3596.4792 3596.4792 1730 4.0897496e-05 -2212.7747 -2212.7747 -3578.5679 3578.5679 1740 4.4588681e-05 -2212.7907 -2212.7907 -3557.2617 3557.2617 1750 6.4625819e-05 -2212.816 -2212.816 -3528.6165 3528.6165 1760 9.4741151e-06 -2212.8245 -2212.8245 -3524.6622 3524.6622 1770 1.0268537e-06 -2212.8259 -2212.8259 -3527.2528 3527.2528 1780 1.6684885e-06 -2212.8266 -2212.8266 -3530.4885 3530.4885 1790 2.8092461e-07 -2212.827 -2212.827 -3536.6513 3536.6513 1800 4.0027444e-08 -2212.8272 -2212.8272 -3537.5148 3537.5148 1810 1.2516819e-07 -2212.8272 -2212.8272 -3537.7554 3537.7554 1820 2.0383828e-07 -2212.8273 -2212.8273 -3538.1122 3538.1122 1824 3.1676011e-08 -2212.8273 -2212.8273 -3538.1436 3538.1436 Loop time of 0.17471 on 1 procs for 174 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2212.74654678 -2212.82727936 -2212.82728315 Force two-norm initial, final = 1.04323 0.00661539 Force max component initial, final = 0.254204 0.000714038 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 174 174 Pair time (%) = 0.158121 (90.5049) Neigh time (%) = 0 (0) Comm time (%) = 0.00143933 (0.823841) Outpt time (%) = 0.00115037 (0.658445) Other time (%) = 0.0139992 (8.01283) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14244 ave 14244 max 14244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14244 Ave neighs/atom = 27.8748 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 1824 0 -2212.8273 -2212.8273 -3538.1436 3538.1436 1825 3.1092486e-16 -2212.8273 -2212.8273 -3538.1436 3538.1436 Loop time of 0.00213814 on 1 procs for 1 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2212.82728315 -2212.82728315 -2212.82728315 Force two-norm initial, final = 0.00666292 0.00666292 Force max component initial, final = 0.000688685 0.000688685 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1 1 Pair time (%) = 0.0019238 (89.9755) Neigh time (%) = 0 (0) Comm time (%) = 1.5974e-05 (0.747101) Outpt time (%) = 0 (0) Other time (%) = 0.000198364 (9.27743) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14250 ave 14250 max 14250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14250 Ave neighs/atom = 27.8865 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 1750 0 -2212.7443 -2212.7443 -3602.0329 3602.0329 1760 9.3930794e-10 -2212.7443 -2212.7443 -3602.0327 3602.0327 1770 1.0298617e-08 -2212.7443 -2212.7443 -3602.0304 3602.0304 1780 5.0277573e-08 -2212.7444 -2212.7444 -3602.0202 3602.0202 1790 2.7001327e-07 -2212.7445 -2212.7445 -3601.9643 3601.9643 1800 1.0580884e-06 -2212.745 -2212.745 -3601.7604 3601.7604 1810 4.9426779e-06 -2212.7473 -2212.7473 -3600.7179 3600.7179 1820 1.6563318e-05 -2212.7545 -2212.7545 -3596.9979 3596.9979 1830 4.0911532e-05 -2212.772 -2212.772 -3579.1566 3579.1566 1840 4.3281604e-05 -2212.7877 -2212.7877 -3558.9167 3558.9167 1850 6.4859409e-05 -2212.8147 -2212.8147 -3531.3285 3531.3285 1860 9.8407035e-06 -2212.8244 -2212.8244 -3526.2049 3526.2049 1870 1.2810989e-06 -2212.8258 -2212.8258 -3527.8228 3527.8228 1880 1.9293061e-06 -2212.8265 -2212.8265 -3531.3226 3531.3226 1890 3.1518079e-07 -2212.827 -2212.827 -3537.0552 3537.0552 1900 5.8880786e-08 -2212.8271 -2212.8271 -3537.5947 3537.5947 1910 1.764569e-07 -2212.8272 -2212.8272 -3537.7972 3537.7972 1920 1.5692386e-08 -2212.8272 -2212.8272 -3537.9972 3537.9972 1929 5.0544058e-08 -2212.8273 -2212.8273 -3538.0987 3538.0987 Loop time of 0.181161 on 1 procs for 179 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2212.74432532 -2212.82725058 -2212.82725594 Force two-norm initial, final = 1.04284 0.00725925 Force max component initial, final = 0.261627 0.000611234 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 179 179 Pair time (%) = 0.163575 (90.2928) Neigh time (%) = 0 (0) Comm time (%) = 0.00147629 (0.814903) Outpt time (%) = 0.00115848 (0.639473) Other time (%) = 0.014951 (8.25287) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14246 ave 14246 max 14246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14246 Ave neighs/atom = 27.8787 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 1929 0 -2212.8273 -2212.8273 -3538.0987 3538.0987 1930 3.6904458e-16 -2212.8273 -2212.8273 -3538.0987 3538.0987 Loop time of 0.00228596 on 1 procs for 1 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2212.82725594 -2212.82725594 -2212.82725594 Force two-norm initial, final = 0.00725899 0.00725899 Force max component initial, final = 0.000610943 0.000610943 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1 1 Pair time (%) = 0.00206995 (90.5507) Neigh time (%) = 0 (0) Comm time (%) = 1.81198e-05 (0.792657) Outpt time (%) = 0 (0) Other time (%) = 0.000197887 (8.65665) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14250 ave 14250 max 14250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14250 Ave neighs/atom = 27.8865 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 1850 0 -2212.7409 -2212.7409 -3602.3118 3602.3118 1860 9.3218783e-10 -2212.7409 -2212.7409 -3602.3116 3602.3116 1870 1.0220559e-08 -2212.7409 -2212.7409 -3602.3092 3602.3092 1880 4.9896582e-08 -2212.7409 -2212.7409 -3602.2989 3602.2989 1890 2.6797108e-07 -2212.741 -2212.741 -3602.242 3602.242 1900 1.0501161e-06 -2212.7415 -2212.7415 -3602.0342 3602.0342 1910 4.9067176e-06 -2212.7439 -2212.7439 -3600.9728 3600.9728 1920 1.6449616e-05 -2212.751 -2212.751 -3597.193 3597.193 1930 4.1022566e-05 -2212.7687 -2212.7687 -3579.1467 3579.1467 1940 4.3755053e-05 -2212.7848 -2212.7848 -3557.7312 3557.7312 1950 7.078731e-05 -2212.8137 -2212.8137 -3529.5425 3529.5425 1960 9.4220159e-06 -2212.8246 -2212.8246 -3525.2112 3525.2112 1970 1.0413433e-06 -2212.826 -2212.826 -3527.6952 3527.6952 1980 1.4497629e-06 -2212.8266 -2212.8266 -3530.8369 3530.8369 1990 2.1608992e-07 -2212.827 -2212.827 -3536.6685 3536.6685 2000 3.7060311e-08 -2212.8271 -2212.8271 -3537.3414 3537.3414 2010 1.3041245e-07 -2212.8272 -2212.8272 -3537.6885 3537.6885 2020 2.4337927e-07 -2212.8273 -2212.8273 -3538.2372 3538.2372 2024 3.8389593e-08 -2212.8273 -2212.8273 -3538.2481 3538.2481 Loop time of 0.173934 on 1 procs for 174 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2212.74085978 -2212.82727103 -2212.82727561 Force two-norm initial, final = 1.03888 0.00730227 Force max component initial, final = 0.258546 0.000702439 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 174 174 Pair time (%) = 0.158031 (90.8569) Neigh time (%) = 0 (0) Comm time (%) = 0.00139952 (0.804625) Outpt time (%) = 0.00114179 (0.656448) Other time (%) = 0.0133617 (7.68205) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14244 ave 14244 max 14244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14244 Ave neighs/atom = 27.8748 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 2024 0 -2212.8273 -2212.8273 -3538.2481 3538.2481 2025 3.7605541e-16 -2212.8273 -2212.8273 -3538.2481 3538.2481 Loop time of 0.00217104 on 1 procs for 1 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2212.82727561 -2212.82727561 -2212.82727561 Force two-norm initial, final = 0.00732762 0.00732762 Force max component initial, final = 0.000708779 0.000708779 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1 1 Pair time (%) = 0.00193 (88.8974) Neigh time (%) = 0 (0) Comm time (%) = 1.71661e-05 (0.790687) Outpt time (%) = 0 (0) Other time (%) = 0.000223875 (10.3119) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14250 ave 14250 max 14250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14250 Ave neighs/atom = 27.8865 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 1950 0 -2212.701 -2212.701 -3607.4177 3607.4177 1960 9.4604168e-10 -2212.701 -2212.701 -3607.4174 3607.4174 1970 1.0372486e-08 -2212.701 -2212.701 -3607.415 3607.415 1980 5.063893e-08 -2212.7011 -2212.7011 -3607.4046 3607.4046 1990 2.7197854e-07 -2212.7012 -2212.7012 -3607.3471 3607.3471 2000 1.0660863e-06 -2212.7017 -2212.7017 -3607.1375 3607.1375 2010 4.9885329e-06 -2212.7041 -2212.7041 -3606.0673 3606.0673 2020 1.6808323e-05 -2212.7114 -2212.7114 -3602.2731 3602.2731 2030 4.4419355e-05 -2212.731 -2212.731 -3584.4421 3584.4421 2040 6.2401682e-05 -2212.7551 -2212.7551 -3562.6614 3562.6614 2050 0.00012167283 -2212.8062 -2212.8062 -3531.9513 3531.9513 2060 1.0081073e-05 -2212.8247 -2212.8247 -3523.8122 3523.8122 2070 1.0033296e-06 -2212.826 -2212.826 -3527.9614 3527.9614 2080 1.3888728e-06 -2212.8266 -2212.8266 -3530.5708 3530.5708 2090 1.4560774e-07 -2212.8271 -2212.8271 -3536.3532 3536.3532 2100 2.5735043e-08 -2212.8271 -2212.8271 -3537.1122 3537.1122 2110 1.2648341e-07 -2212.8272 -2212.8272 -3537.4224 3537.4224 2120 1.8532517e-07 -2212.8273 -2212.8273 -3538.2162 3538.2162 2124 3.5258057e-08 -2212.8273 -2212.8273 -3538.1707 3538.1707 Loop time of 0.174277 on 1 procs for 174 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2212.70102013 -2212.82727346 -2212.82727762 Force two-norm initial, final = 1.04658 0.00710228 Force max component initial, final = 0.272824 0.000711432 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 174 174 Pair time (%) = 0.158331 (90.8504) Neigh time (%) = 0 (0) Comm time (%) = 0.00140953 (0.808788) Outpt time (%) = 0.00114846 (0.658987) Other time (%) = 0.0133877 (7.68185) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14244 ave 14244 max 14244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14244 Ave neighs/atom = 27.8748 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 2124 0 -2212.8273 -2212.8273 -3538.1707 3538.1707 2125 3.5278239e-16 -2212.8273 -2212.8273 -3538.1707 3538.1707 Loop time of 0.00216293 on 1 procs for 1 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2212.82727762 -2212.82727762 -2212.82727762 Force two-norm initial, final = 0.00709725 0.00709725 Force max component initial, final = 0.000711227 0.000711227 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1 1 Pair time (%) = 0.00193596 (89.5062) Neigh time (%) = 0 (0) Comm time (%) = 1.71661e-05 (0.793651) Outpt time (%) = 0 (0) Other time (%) = 0.000209808 (9.70018) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14250 ave 14250 max 14250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14250 Ave neighs/atom = 27.8865 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 2050 0 -2212.7477 -2212.7477 -3601.2371 3601.2371 2060 9.4229082e-10 -2212.7477 -2212.7477 -3601.2368 3601.2368 2070 1.0331328e-08 -2212.7477 -2212.7477 -3601.2345 3601.2345 2080 5.0437465e-08 -2212.7477 -2212.7477 -3601.2243 3601.2243 2090 2.7087663e-07 -2212.7478 -2212.7478 -3601.1681 3601.1681 2100 1.0615619e-06 -2212.7483 -2212.7483 -3600.9631 3600.9631 2110 4.9605787e-06 -2212.7507 -2212.7507 -3599.9148 3599.9148 2120 1.6652386e-05 -2212.7579 -2212.7579 -3596.1688 3596.1688 2130 4.1361136e-05 -2212.7754 -2212.7754 -3578.0601 3578.0601 2140 4.0875006e-05 -2212.7903 -2212.7903 -3556.581 3556.581 2150 6.1383841e-05 -2212.8152 -2212.8152 -3528.9032 3528.9032 2160 1.2974418e-05 -2212.8221 -2212.8221 -3520.7743 3520.7743 2170 7.3701531e-07 -2212.8262 -2212.8262 -3527.4522 3527.4522 2180 1.4109316e-06 -2212.8268 -2212.8268 -3531.5654 3531.5654 2190 4.2038679e-08 -2212.827 -2212.827 -3540.0635 3540.0635 2200 4.2279714e-08 -2212.8272 -2212.8272 -3540.5317 3540.5317 2210 1.3480735e-07 -2212.8273 -2212.8273 -3539.1292 3539.1292 2216 1.0707065e-08 -2212.8273 -2212.8273 -3538.4124 3538.4124 Loop time of 0.166266 on 1 procs for 166 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2212.74766185 -2212.82728376 -2212.8272856 Force two-norm initial, final = 1.0445 0.00980696 Force max component initial, final = 0.255151 0.000921796 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 166 166 Pair time (%) = 0.151087 (90.8708) Neigh time (%) = 0 (0) Comm time (%) = 0.00133705 (0.804164) Outpt time (%) = 0.0010612 (0.638255) Other time (%) = 0.0127804 (7.68674) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14246 ave 14246 max 14246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14246 Ave neighs/atom = 27.8787 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 2216 0 -2212.8273 -2212.8273 -3538.4124 3538.4124 2217 6.7914337e-16 -2212.8273 -2212.8273 -3538.4124 3538.4124 Loop time of 0.00213909 on 1 procs for 1 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2212.8272856 -2212.8272856 -2212.8272856 Force two-norm initial, final = 0.00984731 0.00984731 Force max component initial, final = 0.000927892 0.000927892 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1 1 Pair time (%) = 0.00192404 (89.9465) Neigh time (%) = 0 (0) Comm time (%) = 1.71661e-05 (0.802497) Outpt time (%) = 0 (0) Other time (%) = 0.000197887 (9.251) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14250 ave 14250 max 14250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14250 Ave neighs/atom = 27.8865 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 1850 0 -2212.7844 -2212.7844 -3598.8836 3598.8836 1860 8.3273907e-10 -2212.7844 -2212.7844 -3598.8834 3598.8834 1870 9.1301617e-09 -2212.7844 -2212.7844 -3598.881 3598.881 1880 4.4572408e-08 -2212.7844 -2212.7844 -3598.8707 3598.8707 1890 2.3935357e-07 -2212.7845 -2212.7845 -3598.814 3598.814 1900 9.3758754e-07 -2212.785 -2212.785 -3598.6071 3598.6071 1910 4.372465e-06 -2212.7871 -2212.7871 -3597.551 3597.551 1920 1.4535503e-05 -2212.7934 -2212.7934 -3593.8025 3593.8025 1930 3.3898477e-05 -2212.8079 -2212.8079 -3576.0775 3576.0775 1940 2.731935e-05 -2212.817 -2212.817 -3556.5166 3556.5166 1950 1.9915629e-05 -2212.8227 -2212.8227 -3530.2739 3530.2739 1960 8.0165301e-06 -2212.8248 -2212.8248 -3527.27 3527.27 1970 9.6184025e-07 -2212.8262 -2212.8262 -3527.6888 3527.6888 1980 1.5110624e-06 -2212.8268 -2212.8268 -3531.5819 3531.5819 1990 1.1906911e-07 -2212.8272 -2212.8272 -3536.8234 3536.8234 2000 1.8726705e-07 -2212.8272 -2212.8272 -3537.6228 3537.6228 2010 2.0047296e-08 -2212.8272 -2212.8272 -3537.6451 3537.6451 2020 1.0096701e-07 -2212.8273 -2212.8273 -3538.1408 3538.1408 Loop time of 0.172783 on 1 procs for 170 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2212.78439479 -2212.82726967 -2212.82727801 Force two-norm initial, final = 0.981907 0.00857419 Force max component initial, final = 0.210156 0.000717184 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 170 170 Pair time (%) = 0.155394 (89.9358) Neigh time (%) = 0 (0) Comm time (%) = 0.00137472 (0.795635) Outpt time (%) = 0.00106168 (0.614458) Other time (%) = 0.0149529 (8.65415) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14246 ave 14246 max 14246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14246 Ave neighs/atom = 27.8787 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 2020 0 -2212.8273 -2212.8273 -3538.1408 3538.1408 2021 5.2713278e-16 -2212.8273 -2212.8273 -3538.1408 3538.1408 Loop time of 0.00216889 on 1 procs for 1 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2212.82727801 -2212.82727801 -2212.82727801 Force two-norm initial, final = 0.00867555 0.00867555 Force max component initial, final = 0.000710864 0.000710864 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1 1 Pair time (%) = 0.00192881 (88.9304) Neigh time (%) = 0 (0) Comm time (%) = 1.52588e-05 (0.703529) Outpt time (%) = 0 (0) Other time (%) = 0.000224829 (10.3661) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14250 ave 14250 max 14250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14250 Ave neighs/atom = 27.8865 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 2050 0 -2212.7563 -2212.7563 -3606.367 3606.367 2060 9.8546723e-10 -2212.7563 -2212.7563 -3606.3668 3606.3668 2070 1.0804697e-08 -2212.7563 -2212.7563 -3606.3643 3606.3643 2080 5.2747885e-08 -2212.7563 -2212.7563 -3606.3535 3606.3535 2090 2.8327111e-07 -2212.7565 -2212.7565 -3606.294 3606.294 2100 1.1098828e-06 -2212.757 -2212.757 -3606.0769 3606.0769 2110 5.181639e-06 -2212.7595 -2212.7595 -3604.9673 3604.9673 2120 1.7327804e-05 -2212.767 -2212.767 -3601.0121 3601.0121 2130 4.2843615e-05 -2212.7849 -2212.7849 -3581.9658 3581.9658 2140 3.9281494e-05 -2212.7985 -2212.7985 -3560.5443 3560.5443 2150 4.5195215e-05 -2212.8168 -2212.8168 -3536.0303 3536.0303 2160 1.1535088e-05 -2212.8222 -2212.8222 -3525.2346 3525.2346 2170 2.9740145e-06 -2212.826 -2212.826 -3530.516 3530.516 2180 1.4603167e-07 -2212.8263 -2212.8263 -3530.0834 3530.0834 2190 5.3007071e-07 -2212.8266 -2212.8266 -3532.4657 3532.4657 2200 8.8313954e-07 -2212.827 -2212.827 -3535.2864 3535.2864 2210 1.5862933e-07 -2212.8272 -2212.8272 -3537.7765 3537.7765 2220 3.0543249e-08 -2212.8272 -2212.8272 -3537.9732 3537.9732 2227 6.4754779e-08 -2212.8272 -2212.8272 -3538.1938 3538.1938 Loop time of 0.177604 on 1 procs for 177 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2212.7562919 -2212.82724285 -2212.8272487 Force two-norm initial, final = 1.06816 0.00883167 Force max component initial, final = 0.23287 0.00083182 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 177 177 Pair time (%) = 0.16135 (90.8482) Neigh time (%) = 0 (0) Comm time (%) = 0.00145006 (0.816458) Outpt time (%) = 0.00114036 (0.642078) Other time (%) = 0.0136635 (7.69326) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14244 ave 14244 max 14244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14244 Ave neighs/atom = 27.8748 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 2227 0 -2212.8272 -2212.8272 -3538.1938 3538.1938 2228 5.4998226e-16 -2212.8272 -2212.8272 -3538.1938 3538.1938 Loop time of 0.00216007 on 1 procs for 1 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2212.8272487 -2212.8272487 -2212.8272487 Force two-norm initial, final = 0.00886158 0.00886158 Force max component initial, final = 0.00085675 0.00085675 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1 1 Pair time (%) = 0.00192976 (89.3377) Neigh time (%) = 0 (0) Comm time (%) = 1.71661e-05 (0.794702) Outpt time (%) = 0 (0) Other time (%) = 0.000213146 (9.86755) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14250 ave 14250 max 14250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14250 Ave neighs/atom = 27.8865 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 2250 0 -2212.7781 -2212.7781 -3596.5092 3596.5092 2260 9.3935874e-10 -2212.7781 -2212.7781 -3596.509 3596.509 2270 1.0299153e-08 -2212.7782 -2212.7782 -3596.5066 3596.5066 2280 5.027928e-08 -2212.7782 -2212.7782 -3596.4964 3596.4964 2290 2.7000503e-07 -2212.7783 -2212.7783 -3596.4401 3596.4401 2300 1.0576227e-06 -2212.7788 -2212.7788 -3596.2347 3596.2347 2310 4.9341657e-06 -2212.7812 -2212.7812 -3595.1869 3595.1869 2320 1.640447e-05 -2212.7884 -2212.7884 -3591.4826 3591.4826 2330 4.0183982e-05 -2212.806 -2212.806 -3574.1765 3574.1765 2340 3.4895416e-05 -2212.8169 -2212.8169 -3555.3513 3555.3513 2350 2.198385e-05 -2212.8224 -2212.8224 -3529.346 3529.346 2360 8.0496632e-06 -2212.8248 -2212.8248 -3528.8468 3528.8468 2370 1.0182123e-06 -2212.8262 -2212.8262 -3529.0755 3529.0755 2380 1.6069444e-06 -2212.8268 -2212.8268 -3532.335 3532.335 2390 1.4277979e-07 -2212.8271 -2212.8271 -3537.0507 3537.0507 2400 2.0331147e-07 -2212.8272 -2212.8272 -3537.8411 3537.8411 2410 2.4390206e-08 -2212.8272 -2212.8272 -3537.8685 3537.8685 2420 1.1454025e-07 -2212.8273 -2212.8273 -3538.1918 3538.1918 Loop time of 0.170927 on 1 procs for 170 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2212.77814598 -2212.82726385 -2212.82727753 Force two-norm initial, final = 1.04287 0.00937992 Force max component initial, final = 0.218919 0.000843657 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 170 170 Pair time (%) = 0.15482 (90.5766) Neigh time (%) = 0 (0) Comm time (%) = 0.00137043 (0.801763) Outpt time (%) = 0.00105953 (0.619874) Other time (%) = 0.0136771 (8.00173) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14248 ave 14248 max 14248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14248 Ave neighs/atom = 27.8826 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 2420 0 -2212.8273 -2212.8273 -3538.1918 3538.1918 2421 6.2353873e-16 -2212.8273 -2212.8273 -3538.1918 3538.1918 Loop time of 0.00216103 on 1 procs for 1 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2212.82727753 -2212.82727753 -2212.82727753 Force two-norm initial, final = 0.00943558 0.00943558 Force max component initial, final = 0.000842431 0.000842431 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1 1 Pair time (%) = 0.00193024 (89.3204) Neigh time (%) = 0 (0) Comm time (%) = 1.71661e-05 (0.794351) Outpt time (%) = 0 (0) Other time (%) = 0.000213623 (9.88526) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14250 ave 14250 max 14250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14250 Ave neighs/atom = 27.8865 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 2450 0 -2212.7776 -2212.7776 -3603.0653 3603.0653 2460 8.5388544e-10 -2212.7776 -2212.7776 -3603.0651 3603.0651 2470 9.3620219e-09 -2212.7776 -2212.7776 -3603.0627 3603.0627 2480 4.5704639e-08 -2212.7776 -2212.7776 -3603.052 3603.052 2490 2.4544151e-07 -2212.7778 -2212.7778 -3602.9937 3602.9937 2500 9.615781e-07 -2212.7782 -2212.7782 -3602.7808 3602.7808 2510 4.4872302e-06 -2212.7804 -2212.7804 -3601.694 3601.694 2520 1.4968859e-05 -2212.7869 -2212.7869 -3597.8374 3597.8374 2530 3.5863502e-05 -2212.802 -2212.802 -3579.5549 3579.5549 2540 3.0076339e-05 -2212.8119 -2212.8119 -3559.5877 3559.5877 2550 2.5992753e-05 -2212.8208 -2212.8208 -3535.0892 3535.0892 2560 9.5519553e-06 -2212.823 -2212.823 -3528.6574 3528.6574 2570 2.569882e-06 -2212.8262 -2212.8262 -3531.6805 3531.6805 2580 1.3329467e-07 -2212.8264 -2212.8264 -3531.4277 3531.4277 2590 4.7522762e-07 -2212.8267 -2212.8267 -3533.37 3533.37 2600 7.8704099e-07 -2212.8271 -2212.8271 -3535.8629 3535.8629 2610 1.5934977e-07 -2212.8272 -2212.8272 -3538.0236 3538.0236 2620 3.1321529e-08 -2212.8272 -2212.8272 -3538.2064 3538.2064 2627 5.7057414e-08 -2212.8273 -2212.8273 -3538.3857 3538.3857 Loop time of 0.177712 on 1 procs for 177 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2212.77761494 -2212.82725957 -2212.82726444 Force two-norm initial, final = 0.994296 0.00773284 Force max component initial, final = 0.202592 0.000744469 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 177 177 Pair time (%) = 0.161382 (90.811) Neigh time (%) = 0 (0) Comm time (%) = 0.00144553 (0.813413) Outpt time (%) = 0.00112677 (0.634041) Other time (%) = 0.0137577 (7.74158) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14244 ave 14244 max 14244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14244 Ave neighs/atom = 27.8748 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 2627 0 -2212.8273 -2212.8273 -3538.3857 3538.3857 2628 4.1699608e-16 -2212.8273 -2212.8273 -3538.3857 3538.3857 Loop time of 0.00216103 on 1 procs for 1 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2212.82726444 -2212.82726444 -2212.82726444 Force two-norm initial, final = 0.00771619 0.00771619 Force max component initial, final = 0.000725268 0.000725268 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1 1 Pair time (%) = 0.0019331 (89.4528) Neigh time (%) = 0 (0) Comm time (%) = 1.52588e-05 (0.70609) Outpt time (%) = 0 (0) Other time (%) = 0.000212669 (9.84113) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14250 ave 14250 max 14250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14250 Ave neighs/atom = 27.8865 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 1950 0 -2212.7672 -2212.7672 -3595.4174 3595.4174 1960 8.6011971e-10 -2212.7672 -2212.7672 -3595.4171 3595.4171 1970 9.430389e-09 -2212.7672 -2212.7672 -3595.4148 3595.4148 1980 4.6038818e-08 -2212.7673 -2212.7673 -3595.4044 3595.4044 1990 2.4724631e-07 -2212.7674 -2212.7674 -3595.3477 3595.3477 2000 9.6883669e-07 -2212.7678 -2212.7678 -3595.1406 3595.1406 2010 4.5247631e-06 -2212.77 -2212.77 -3594.0827 3594.0827 2020 1.5154301e-05 -2212.7766 -2212.7766 -3590.3158 3590.3158 2030 3.7110939e-05 -2212.7922 -2212.7922 -3572.2611 3572.2611 2040 3.5216811e-05 -2212.8047 -2212.8047 -3550.7804 3550.7804 2050 3.7077899e-05 -2212.8188 -2212.8188 -3517.7471 3517.7471 2060 1.0624876e-05 -2212.8223 -2212.8223 -3511.1085 3511.1085 2070 7.8295407e-07 -2212.8258 -2212.8258 -3517.3933 3517.3933 2080 2.0335511e-06 -2212.8266 -2212.8266 -3524.6163 3524.6163 2090 1.0659248e-07 -2212.8271 -2212.8271 -3533.0006 3533.0006 2100 1.6736506e-07 -2212.8272 -2212.8272 -3534.5642 3534.5642 2110 3.1970548e-08 -2212.8272 -2212.8272 -3535.0208 3535.0208 2120 8.8673822e-08 -2212.8273 -2212.8273 -3536.2291 3536.2291 2125 1.1386806e-08 -2212.8273 -2212.8273 -3536.5516 3536.5516 Loop time of 0.175844 on 1 procs for 175 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2212.76723272 -2212.82726619 -2212.8272681 Force two-norm initial, final = 0.997919 0.00966941 Force max component initial, final = 0.221204 0.000778797 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 175 175 Pair time (%) = 0.158948 (90.3913) Neigh time (%) = 0 (0) Comm time (%) = 0.00145221 (0.82585) Outpt time (%) = 0.00113249 (0.64403) Other time (%) = 0.0143116 (8.13878) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14244 ave 14244 max 14244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14244 Ave neighs/atom = 27.8748 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 2125 0 -2212.8273 -2212.8273 -3536.5516 3536.5516 2126 6.5452564e-16 -2212.8273 -2212.8273 -3536.5516 3536.5516 Loop time of 0.00217485 on 1 procs for 1 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2212.8272681 -2212.8272681 -2212.8272681 Force two-norm initial, final = 0.00966719 0.00966719 Force max component initial, final = 0.000852178 0.000852178 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1 1 Pair time (%) = 0.00192189 (88.3688) Neigh time (%) = 0 (0) Comm time (%) = 1.54972e-05 (0.712563) Outpt time (%) = 0 (0) Other time (%) = 0.000237465 (10.9187) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14250 ave 14250 max 14250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14250 Ave neighs/atom = 27.8865 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 2050 0 -2212.7558 -2212.7558 -3589.1972 3589.1972 2060 8.6872902e-10 -2212.7558 -2212.7558 -3589.197 3589.197 2070 9.5247971e-09 -2212.7558 -2212.7558 -3589.1946 3589.1946 2080 4.6500249e-08 -2212.7559 -2212.7559 -3589.184 3589.184 2090 2.4973602e-07 -2212.756 -2212.756 -3589.1263 3589.1263 2100 9.7884052e-07 -2212.7564 -2212.7564 -3588.9153 3588.9153 2110 4.5756771e-06 -2212.7586 -2212.7586 -3587.8372 3587.8372 2120 1.5401995e-05 -2212.7653 -2212.7653 -3583.9891 3583.9891 2130 3.804169e-05 -2212.7811 -2212.7811 -3565.4124 3565.4124 2140 3.6456334e-05 -2212.7943 -2212.7943 -3543.7463 3543.7463 2150 5.0119014e-05 -2212.8148 -2212.8148 -3517.4618 3517.4618 2160 8.1863718e-06 -2212.8242 -2212.8242 -3521.8045 3521.8045 2170 1.084094e-06 -2212.8256 -2212.8256 -3522.2051 3522.2051 2180 1.6389327e-06 -2212.8263 -2212.8263 -3527.052 3527.052 2190 2.6408137e-07 -2212.8269 -2212.8269 -3534.4093 3534.4093 2200 6.1361333e-08 -2212.827 -2212.827 -3534.9652 3534.9652 2210 2.234694e-07 -2212.8271 -2212.8271 -3535.6729 3535.6729 2220 1.8071579e-08 -2212.8272 -2212.8272 -3536.4643 3536.4643 2230 8.6093456e-08 -2212.8272 -2212.8272 -3536.8065 3536.8065 2236 1.5241883e-08 -2212.8272 -2212.8272 -3536.8451 3536.8451 Loop time of 0.190585 on 1 procs for 186 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2212.75582978 -2212.82721502 -2212.82721639 Force two-norm initial, final = 1.0029 0.00951366 Force max component initial, final = 0.226947 0.000827148 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 186 186 Pair time (%) = 0.170254 (89.3321) Neigh time (%) = 0 (0) Comm time (%) = 0.0015254 (0.800379) Outpt time (%) = 0.00120544 (0.632497) Other time (%) = 0.0176005 (9.23501) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14244 ave 14244 max 14244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14244 Ave neighs/atom = 27.8748 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 2236 0 -2212.8272 -2212.8272 -3536.8451 3536.8451 2237 6.4102905e-16 -2212.8272 -2212.8272 -3536.8451 3536.8451 Loop time of 0.0022192 on 1 procs for 1 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2212.82721639 -2212.82721639 -2212.82721639 Force two-norm initial, final = 0.009567 0.009567 Force max component initial, final = 0.000935961 0.000935961 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1 1 Pair time (%) = 0.00193906 (87.3765) Neigh time (%) = 0 (0) Comm time (%) = 1.4782e-05 (0.666094) Outpt time (%) = 0 (0) Other time (%) = 0.00026536 (11.9575) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14250 ave 14250 max 14250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14250 Ave neighs/atom = 27.8865 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 2150 0 -2212.7535 -2212.7535 -3583.8872 3583.8872 2160 9.7769889e-10 -2212.7535 -2212.7535 -3583.887 3583.887 2170 1.0719523e-08 -2212.7536 -2212.7536 -3583.8847 3583.8847 2180 5.2332416e-08 -2212.7536 -2212.7536 -3583.8747 3583.8747 2190 2.8104197e-07 -2212.7537 -2212.7537 -3583.8201 3583.8201 2200 1.1013371e-06 -2212.7542 -2212.7542 -3583.6202 3583.6202 2210 5.1427729e-06 -2212.7567 -2212.7567 -3582.5954 3582.5954 2220 1.7258646e-05 -2212.7641 -2212.7641 -3578.8933 3578.8933 2230 4.1629525e-05 -2212.7811 -2212.7811 -3560.3605 3560.3605 2240 3.8236159e-05 -2212.7949 -2212.7949 -3537.9279 3537.9279 2250 4.7557104e-05 -2212.8146 -2212.8146 -3506.5649 3506.5649 2260 1.4588369e-05 -2212.8211 -2212.8211 -3509.694 3509.694 2270 1.2048724e-06 -2212.8254 -2212.8254 -3514.9749 3514.9749 2280 2.0197893e-06 -2212.8264 -2212.8264 -3522.4036 3522.4036 2290 3.652527e-07 -2212.827 -2212.827 -3532.1406 3532.1406 2300 6.1390552e-08 -2212.8271 -2212.8271 -3532.5602 3532.5602 2310 1.8866537e-07 -2212.8271 -2212.8271 -3533.9363 3533.9363 2320 2.8477e-08 -2212.8272 -2212.8272 -3535.2053 3535.2053 2330 7.7057317e-09 -2212.8272 -2212.8272 -3535.3383 3535.3383 2333 1.2685828e-08 -2212.8272 -2212.8272 -3535.3704 3535.3704 Loop time of 0.185613 on 1 procs for 183 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2212.75354652 -2212.82721983 -2212.82722076 Force two-norm initial, final = 1.06394 0.00990034 Force max component initial, final = 0.242878 0.00107295 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 183 183 Pair time (%) = 0.167192 (90.0759) Neigh time (%) = 0 (0) Comm time (%) = 0.00148153 (0.798184) Outpt time (%) = 0.00122046 (0.657532) Other time (%) = 0.0157185 (8.46841) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14244 ave 14244 max 14244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14244 Ave neighs/atom = 27.8748 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 2333 0 -2212.8272 -2212.8272 -3535.3704 3535.3704 2334 6.8366145e-16 -2212.8272 -2212.8272 -3535.3704 3535.3704 Loop time of 0.00216794 on 1 procs for 1 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2212.82722076 -2212.82722076 -2212.82722076 Force two-norm initial, final = 0.00988001 0.00988001 Force max component initial, final = 0.000993445 0.000993445 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1 1 Pair time (%) = 0.00194001 (89.4864) Neigh time (%) = 0 (0) Comm time (%) = 1.5974e-05 (0.736831) Outpt time (%) = 0 (0) Other time (%) = 0.000211954 (9.77675) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14250 ave 14250 max 14250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14250 Ave neighs/atom = 27.8865 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 2250 0 -2212.7786 -2212.7786 -3593.3768 3593.3768 2260 8.5752917e-10 -2212.7786 -2212.7786 -3593.3766 3593.3766 2270 9.4019739e-09 -2212.7786 -2212.7786 -3593.3742 3593.3742 2280 4.5899856e-08 -2212.7787 -2212.7787 -3593.3636 3593.3636 2290 2.4649232e-07 -2212.7788 -2212.7788 -3593.3055 3593.3055 2300 9.6578298e-07 -2212.7792 -2212.7792 -3593.0933 3593.0933 2310 4.5078204e-06 -2212.7814 -2212.7814 -3592.0094 3592.0094 2320 1.5066846e-05 -2212.7879 -2212.7879 -3588.1486 3588.1486 2330 3.5909552e-05 -2212.8028 -2212.8028 -3569.5943 3569.5943 2340 2.7917728e-05 -2212.8122 -2212.8122 -3548.4317 3548.4317 2350 2.4837968e-05 -2212.8206 -2212.8206 -3521.046 3521.046 2360 9.9290705e-06 -2212.8229 -2212.8229 -3519.8443 3519.8443 2370 8.0574541e-07 -2212.8261 -2212.8261 -3523.8084 3523.8084 2380 1.7755408e-06 -2212.8268 -2212.8268 -3529.1552 3529.1552 2390 2.493642e-07 -2212.8272 -2212.8272 -3536.0557 3536.0557 2400 3.753118e-08 -2212.8272 -2212.8272 -3536.5132 3536.5132 2410 1.1265954e-07 -2212.8272 -2212.8272 -3537.0297 3537.0297 2420 1.661578e-08 -2212.8273 -2212.8273 -3537.2181 3537.2181 2421 2.0205679e-08 -2212.8273 -2212.8273 -3537.2407 3537.2407 Loop time of 0.170142 on 1 procs for 171 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2212.77863586 -2212.82726903 -2212.82727074 Force two-norm initial, final = 0.996415 0.00886008 Force max component initial, final = 0.226541 0.000845429 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 171 171 Pair time (%) = 0.155636 (91.474) Neigh time (%) = 0 (0) Comm time (%) = 0.00138187 (0.812189) Outpt time (%) = 0.00114012 (0.670098) Other time (%) = 0.0119843 (7.04374) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14244 ave 14244 max 14244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14244 Ave neighs/atom = 27.8748 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 2421 0 -2212.8273 -2212.8273 -3537.2407 3537.2407 2422 5.4081733e-16 -2212.8273 -2212.8273 -3537.2407 3537.2407 Loop time of 0.00213218 on 1 procs for 1 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2212.82727074 -2212.82727074 -2212.82727074 Force two-norm initial, final = 0.00878744 0.00878744 Force max component initial, final = 0.000836093 0.000836093 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1 1 Pair time (%) = 0.00191712 (89.9139) Neigh time (%) = 0 (0) Comm time (%) = 1.66893e-05 (0.782735) Outpt time (%) = 0 (0) Other time (%) = 0.000198364 (9.30337) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14250 ave 14250 max 14250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14250 Ave neighs/atom = 27.8865 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 2350 0 -2212.7581 -2212.7581 -3590.9886 3590.9886 2360 9.3909611e-10 -2212.7581 -2212.7581 -3590.9883 3590.9883 2370 1.02963e-08 -2212.7581 -2212.7581 -3590.9859 3590.9859 2380 5.0266401e-08 -2212.7582 -2212.7582 -3590.9754 3590.9754 2390 2.6995691e-07 -2212.7583 -2212.7583 -3590.9177 3590.9177 2400 1.0579302e-06 -2212.7588 -2212.7588 -3590.707 3590.707 2410 4.9432595e-06 -2212.7612 -2212.7612 -3589.6302 3589.6302 2420 1.6588795e-05 -2212.7684 -2212.7684 -3585.7891 3585.7891 2430 4.1312093e-05 -2212.7858 -2212.7858 -3567.2726 3567.2726 2440 4.0302432e-05 -2212.8 -2212.8 -3544.9176 3544.9176 2450 4.4523184e-05 -2212.8169 -2212.8169 -3510.2378 3510.2378 2460 1.1477591e-05 -2212.822 -2212.822 -3509.8875 3509.8875 2470 8.9812801e-07 -2212.8257 -2212.8257 -3516.7201 3516.7201 2480 2.5323513e-06 -2212.8266 -2212.8266 -3524.4334 3524.4334 2490 4.1973975e-08 -2212.827 -2212.827 -3541.3134 3541.3134 2500 9.7798748e-08 -2212.8271 -2212.8271 -3540.9361 3540.9361 2510 2.9748706e-07 -2212.8272 -2212.8272 -3538.891 3538.891 2520 1.7521108e-09 -2212.8273 -2212.8273 -3538.8483 3538.8483 2526 1.2471739e-08 -2212.8273 -2212.8273 -3538.7492 3538.7492 Loop time of 0.177149 on 1 procs for 176 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2212.75814094 -2212.82726108 -2212.82726209 Force two-norm initial, final = 1.04273 0.00967745 Force max component initial, final = 0.240655 0.00195758 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 176 176 Pair time (%) = 0.16088 (90.816) Neigh time (%) = 0 (0) Comm time (%) = 0.00141954 (0.801328) Outpt time (%) = 0.00115108 (0.649783) Other time (%) = 0.0136988 (7.73293) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14244 ave 14244 max 14244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14244 Ave neighs/atom = 27.8748 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 2526 0 -2212.8273 -2212.8273 -3538.7492 3538.7492 2530 1.1550099e-14 -2212.8273 -2212.8273 -3538.7492 3538.7492 2540 2.4919057e-13 -2212.8273 -2212.8273 -3538.7492 3538.7492 2550 1.949108e-12 -2212.8273 -2212.8273 -3538.7492 3538.7492 2560 9.1328766e-12 -2212.8273 -2212.8273 -3538.7491 3538.7491 2570 4.5793759e-11 -2212.8273 -2212.8273 -3538.7486 3538.7486 2580 1.8351833e-10 -2212.8273 -2212.8273 -3538.7465 3538.7465 2590 8.4492633e-10 -2212.8273 -2212.8273 -3538.7367 3538.7367 Loop time of 0.064497 on 1 procs for 64 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2212.82726209 -2212.8272624 -2212.82726244 Force two-norm initial, final = 0.0101524 0.00999691 Force max component initial, final = 0.00221708 0.00217513 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 64 64 Pair time (%) = 0.058943 (91.3888) Neigh time (%) = 0 (0) Comm time (%) = 0.000508785 (0.788851) Outpt time (%) = 0.000394821 (0.612154) Other time (%) = 0.00465035 (7.21019) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14250 ave 14250 max 14250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14250 Ave neighs/atom = 27.8865 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 2100 0 -2209.2774 -2209.2774 -3063.4702 3063.4702 2110 9.0067123e-08 -2209.2775 -2209.2775 -3063.4836 3063.4836 2120 9.8739041e-07 -2209.278 -2209.278 -3063.6231 3063.6231 2130 4.8180104e-06 -2209.2804 -2209.2804 -3064.2305 3064.2305 2140 2.5804241e-05 -2209.2932 -2209.2932 -3067.5485 3067.5485 2150 0.00010011533 -2209.3388 -2209.3388 -3079.4455 3079.4455 2160 0.00044534039 -2209.5487 -2209.5487 -3135.3298 3135.3298 2170 0.0012811252 -2210.0635 -2210.0635 -3283.0563 3283.0563 2180 0.0019832676 -2210.8825 -2210.8825 -3533.2945 3533.2945 2190 6.5257606e-06 -2211.2771 -2211.2771 -3441.7992 3441.7992 2200 0.0001255202 -2211.3508 -2211.3508 -3493.6366 3493.6366 2210 0.00012360605 -2211.4444 -2211.4444 -3459.6091 3459.6091 2220 8.1424359e-06 -2211.4934 -2211.4934 -3465.8567 3465.8567 2230 1.6255626e-05 -2211.4778 -2211.4778 -3471.2573 3471.2573 2240 2.7114853e-06 -2211.4162 -2211.4162 -3471.0746 3471.0746 2250 1.9391595e-06 -2211.4157 -2211.4157 -3462.9815 3462.9815 2260 1.0728226e-07 -2211.4103 -2211.4103 -3459.996 3459.996 2270 8.041085e-07 -2211.4106 -2211.4106 -3465.9134 3465.9134 2280 1.5263337e-06 -2211.4103 -2211.4103 -3467.2674 3467.2674 2290 4.3577935e-07 -2211.4108 -2211.4108 -3464.2084 3464.2084 2300 4.3988932e-08 -2211.4115 -2211.4115 -3460.9921 3460.9921 Loop time of 0.20276 on 1 procs for 200 steps with 511 atoms Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -2209.27744834 -2211.41151465 -2211.41153138 Force two-norm initial, final = 10.2118 0.0842853 Force max component initial, final = 6.13448 0.0464771 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 200 200 Pair time (%) = 0.180307 (88.9263) Neigh time (%) = 0 (0) Comm time (%) = 0.00161934 (0.798647) Outpt time (%) = 0.00134063 (0.661189) Other time (%) = 0.0194931 (9.61387) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14236 ave 14236 max 14236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14236 Ave neighs/atom = 27.8591 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 2300 0 -2211.4115 -2211.4115 -3460.9921 3460.9921 2310 6.1357838e-12 -2211.4115 -2211.4115 -3460.9922 3460.9922 2320 6.7269137e-11 -2211.4115 -2211.4115 -3460.9927 3460.9927 2330 3.2831677e-10 -2211.4115 -2211.4115 -3460.9952 3460.9952 2340 1.7606596e-09 -2211.4115 -2211.4115 -3461.0088 3461.0088 2350 6.8610005e-09 -2211.4115 -2211.4115 -3461.0581 3461.0581 2360 3.1172121e-08 -2211.4116 -2211.4116 -3461.304 3461.304 2370 9.3110619e-08 -2211.4116 -2211.4116 -3462.0989 3462.0989 2380 1.1024901e-07 -2211.4118 -2211.4118 -3464.329 3464.329 2390 2.3404585e-07 -2211.4122 -2211.4122 -3462.7757 3462.7757 2400 6.3854817e-07 -2211.4144 -2211.4144 -3461.7021 3461.7021 2410 3.662572e-10 -2211.4161 -2211.4161 -3462.9382 3462.9382 2415 3.8575819e-09 -2211.4162 -2211.4162 -3463.1024 3463.1024 Loop time of 0.117566 on 1 procs for 115 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2211.41153138 -2211.41615143 -2211.41617359 Force two-norm initial, final = 0.0842853 0.00956962 Force max component initial, final = 0.0464771 0.0017633 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 115 115 Pair time (%) = 0.105408 (89.6586) Neigh time (%) = 0 (0) Comm time (%) = 0.000942469 (0.801652) Outpt time (%) = 0.000737906 (0.627653) Other time (%) = 0.0104775 (8.91206) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14242 ave 14242 max 14242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14242 Ave neighs/atom = 27.8708 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 2250 0 -2212.7722 -2212.7722 -3589.4211 3589.4211 2260 9.1041376e-10 -2212.7722 -2212.7722 -3589.4209 3589.4209 2270 9.9818102e-09 -2212.7722 -2212.7722 -3589.4185 3589.4185 2280 4.8730742e-08 -2212.7722 -2212.7722 -3589.408 3589.408 2290 2.6169997e-07 -2212.7723 -2212.7723 -3589.3509 3589.3509 2300 1.0254345e-06 -2212.7728 -2212.7728 -3589.1421 3589.1421 2310 4.7880469e-06 -2212.7751 -2212.7751 -3588.075 3588.075 2320 1.6024335e-05 -2212.782 -2212.782 -3584.2688 3584.2688 2330 3.8883741e-05 -2212.7983 -2212.7983 -3565.9336 3565.9336 2340 3.4521059e-05 -2212.8103 -2212.8103 -3544.6661 3544.6661 2350 3.0056279e-05 -2212.8207 -2212.8207 -3514.1465 3514.1465 2360 6.9374039e-06 -2212.8244 -2212.8244 -3514.0377 3514.0377 2370 1.5643345e-06 -2212.8252 -2212.8252 -3518.0192 3518.0192 2380 2.3682606e-06 -2212.8262 -2212.8262 -3524.1021 3524.1021 2390 6.6862753e-07 -2212.8268 -2212.8268 -3533.6307 3533.6307 2400 6.6552948e-08 -2212.8269 -2212.8269 -3533.3607 3533.3607 2410 3.2495567e-07 -2212.8271 -2212.8271 -3533.5876 3533.5876 2420 5.7285425e-07 -2212.8273 -2212.8273 -3536.9187 3536.9187 2430 1.9165355e-08 -2212.8273 -2212.8273 -3537.7939 3537.7939 2431 2.3078352e-08 -2212.8273 -2212.8273 -3537.8243 3537.8243 Loop time of 0.182766 on 1 procs for 181 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2212.77217171 -2212.82728832 -2212.82729008 Force two-norm initial, final = 1.02668 0.00579851 Force max component initial, final = 0.231587 0.000650075 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 181 181 Pair time (%) = 0.165219 (90.3993) Neigh time (%) = 0 (0) Comm time (%) = 0.00148582 (0.812965) Outpt time (%) = 0.00127888 (0.699734) Other time (%) = 0.0147822 (8.08803) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14246 ave 14246 max 14246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14246 Ave neighs/atom = 27.8787 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 2431 0 -2212.8273 -2212.8273 -3537.8243 3537.8243 2432 2.3725795e-16 -2212.8273 -2212.8273 -3537.8243 3537.8243 Loop time of 0.00217891 on 1 procs for 1 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2212.82729008 -2212.82729008 -2212.82729008 Force two-norm initial, final = 0.00582033 0.00582033 Force max component initial, final = 0.000700972 0.000700972 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1 1 Pair time (%) = 0.00195074 (89.5284) Neigh time (%) = 0 (0) Comm time (%) = 1.62125e-05 (0.744064) Outpt time (%) = 0 (0) Other time (%) = 0.000211954 (9.72754) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14250 ave 14250 max 14250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14250 Ave neighs/atom = 27.8865 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 2400 0 -2209.2468 -2209.2468 -3059.7841 3059.7841 2410 9.0273979e-08 -2209.2468 -2209.2468 -3059.7975 3059.7975 2420 9.8965788e-07 -2209.2474 -2209.2474 -3059.9375 3059.9375 2430 4.8290699e-06 -2209.2497 -2209.2497 -3060.5472 3060.5472 2440 2.586332e-05 -2209.2625 -2209.2625 -3063.8773 3063.8773 2450 0.00010034273 -2209.3082 -2209.3082 -3075.8177 3075.8177 2460 0.00044631277 -2209.5186 -2209.5186 -3131.9019 3131.9019 2470 0.001283892 -2210.0343 -2210.0343 -3280.1595 3280.1595 2480 0.0019985584 -2210.8577 -2210.8577 -3532.509 3532.509 2490 6.5626922e-06 -2211.2564 -2211.2564 -3440.2879 3440.2879 2500 0.00012586036 -2211.3302 -2211.3302 -3492.9458 3492.9458 2510 0.00012624668 -2211.424 -2211.424 -3457.2287 3457.2287 2520 7.5956415e-06 -2211.4745 -2211.4745 -3463.508 3463.508 2530 1.1566922e-05 -2211.46 -2211.46 -3469.735 3469.735 2540 1.695213e-06 -2211.4131 -2211.4131 -3469.5628 3469.5628 2550 1.0188387e-06 -2211.4128 -2211.4128 -3462.7827 3462.7827 2560 8.8472572e-07 -2211.4085 -2211.4085 -3457.1306 3457.1306 2570 3.1824863e-09 -2211.4101 -2211.4101 -3461.5546 3461.5546 2580 1.7442395e-07 -2211.4108 -2211.4108 -3464.723 3464.723 2590 3.3039828e-07 -2211.4134 -2211.4134 -3461.9028 3461.9028 2600 8.7819642e-08 -2211.4157 -2211.4157 -3462.1853 3462.1853 Loop time of 0.19888 on 1 procs for 200 steps with 511 atoms Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -2209.24677609 -2211.41571163 -2211.41571664 Force two-norm initial, final = 10.2235 0.0322687 Force max component initial, final = 6.14088 0.0175135 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 200 200 Pair time (%) = 0.179447 (90.2285) Neigh time (%) = 0 (0) Comm time (%) = 0.00162911 (0.819143) Outpt time (%) = 0.00134444 (0.676006) Other time (%) = 0.0164599 (8.27631) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14234 ave 14234 max 14234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14234 Ave neighs/atom = 27.8552 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 2600 0 -2211.4157 -2211.4157 -3462.1853 3462.1853 2610 8.9935255e-13 -2211.4157 -2211.4157 -3462.1853 3462.1853 2620 9.860034e-12 -2211.4157 -2211.4157 -3462.1855 3462.1855 2630 4.8123987e-11 -2211.4157 -2211.4157 -3462.1864 3462.1864 2640 2.5810691e-10 -2211.4157 -2211.4157 -3462.1913 3462.1913 2650 1.0060184e-09 -2211.4157 -2211.4157 -3462.209 3462.209 2660 4.5819911e-09 -2211.4157 -2211.4157 -3462.297 3462.297 2670 1.378599e-08 -2211.4157 -2211.4157 -3462.5791 3462.5791 2680 2.3072675e-08 -2211.4157 -2211.4157 -3463.3766 3463.3766 2690 5.3609979e-08 -2211.4157 -2211.4157 -3462.9195 3462.9195 2700 1.564511e-07 -2211.4174 -2211.4174 -3462.64 3462.64 2705 2.1220626e-07 -2211.4203 -2211.4203 -3463.3095 3463.3095 Loop time of 0.10693 on 1 procs for 105 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2211.41571664 -2211.41970302 -2211.42031534 Force two-norm initial, final = 0.0322687 0.00670979 Force max component initial, final = 0.0175135 0.00350172 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 105 105 Pair time (%) = 0.0957959 (89.5874) Neigh time (%) = 0 (0) Comm time (%) = 0.000850439 (0.795323) Outpt time (%) = 0.00067091 (0.627429) Other time (%) = 0.0096128 (8.9898) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14242 ave 14242 max 14242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14242 Ave neighs/atom = 27.8708 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 2550 0 -2212.757 -2212.757 -3585.2519 3585.2519 2560 9.9347604e-10 -2212.757 -2212.757 -3585.2516 3585.2516 2570 1.0892521e-08 -2212.757 -2212.757 -3585.2493 3585.2493 2580 5.3177384e-08 -2212.757 -2212.757 -3585.2391 3585.2391 2590 2.8559097e-07 -2212.7572 -2212.7572 -3585.1833 3585.1833 2600 1.1193331e-06 -2212.7577 -2212.7577 -3584.9792 3584.9792 2610 5.2306805e-06 -2212.7602 -2212.7602 -3583.933 3583.933 2620 1.7603185e-05 -2212.7678 -2212.7678 -3580.1584 3580.1584 2630 4.3183235e-05 -2212.7854 -2212.7854 -3561.2753 3561.2753 2640 3.8133736e-05 -2212.799 -2212.799 -3538.1932 3538.1932 2650 4.1149285e-05 -2212.8155 -2212.8155 -3506.2535 3506.2535 2660 1.3310003e-05 -2212.8145 -2212.8145 -3503.0661 3503.0661 2670 3.81494e-06 -2212.8258 -2212.8258 -3517.8025 3517.8025 2680 2.0928765e-07 -2212.8261 -2212.8261 -3517.7391 3517.7391 2690 9.5768239e-07 -2212.8266 -2212.8266 -3522.9733 3522.9733 2700 3.7551166e-09 -2212.8271 -2212.8271 -3532.3202 3532.3202 2710 3.9753499e-09 -2212.8272 -2212.8272 -3532.4925 3532.4925 2720 4.1935399e-08 -2212.8272 -2212.8272 -3532.9388 3532.9388 2730 1.2794465e-07 -2212.8272 -2212.8272 -3535.2036 3535.2036 Loop time of 0.180417 on 1 procs for 180 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2212.75701695 -2212.82723323 -2212.82724229 Force two-norm initial, final = 1.07249 0.00960281 Force max component initial, final = 0.264594 0.00140235 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 180 180 Pair time (%) = 0.1634 (90.568) Neigh time (%) = 0 (0) Comm time (%) = 0.00145745 (0.807824) Outpt time (%) = 0.00115609 (0.640788) Other time (%) = 0.0144033 (7.98336) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14240 ave 14240 max 14240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14240 Ave neighs/atom = 27.8669 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 2730 0 -2212.8272 -2212.8272 -3535.2036 3535.2036 2731 6.6353699e-16 -2212.8272 -2212.8272 -3535.2036 3535.2036 Loop time of 0.00213408 on 1 procs for 1 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2212.82724229 -2212.82724229 -2212.82724229 Force two-norm initial, final = 0.00973351 0.00973351 Force max component initial, final = 0.0016775 0.0016775 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1 1 Pair time (%) = 0.00191283 (89.6324) Neigh time (%) = 0 (0) Comm time (%) = 1.57356e-05 (0.737348) Outpt time (%) = 0 (0) Other time (%) = 0.000205517 (9.63021) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14250 ave 14250 max 14250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14250 Ave neighs/atom = 27.8865 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 2700 0 -2209.1641 -2209.1641 -3042.2297 3042.2297 2710 9.3495659e-08 -2209.1641 -2209.1641 -3042.2435 3042.2435 2720 1.0249738e-06 -2209.1647 -2209.1647 -3042.3882 3042.3882 2730 5.0013324e-06 -2209.1671 -2209.1671 -3043.0181 3043.0181 2740 2.678411e-05 -2209.1804 -2209.1804 -3046.4583 3046.4583 2750 0.00010388899 -2209.2277 -2209.2277 -3058.7903 3058.7903 2760 0.00046153979 -2209.4452 -2209.4452 -3116.6441 3116.6441 2770 0.0013228737 -2209.9755 -2209.9755 -3269.0666 3269.0666 2780 0.0020536838 -2210.8145 -2210.8145 -3528.4444 3528.4444 2790 6.6825542e-06 -2211.2218 -2211.2218 -3437.7397 3437.7397 2800 0.00012749854 -2211.2967 -2211.2967 -3491.4104 3491.4104 2810 0.00012740606 -2211.3945 -2211.3945 -3457.4622 3457.4622 2820 7.3609714e-06 -2211.4554 -2211.4554 -3464.0213 3464.0213 2830 1.1419429e-05 -2211.4476 -2211.4476 -3468.4882 3468.4882 2840 1.812906e-06 -2211.415 -2211.415 -3468.1657 3468.1657 2850 1.1087012e-06 -2211.4147 -2211.4147 -3462.0458 3462.0458 2860 6.1514674e-08 -2211.411 -2211.411 -3460.0691 3460.0691 2870 3.7932758e-07 -2211.4117 -2211.4117 -3464.7043 3464.7043 2880 8.4629732e-07 -2211.4127 -2211.4127 -3465.9147 3465.9147 2890 2.2913593e-07 -2211.413 -2211.413 -3463.6307 3463.6307 2900 4.0095624e-08 -2211.4131 -2211.4131 -3463.54 3463.54 Loop time of 0.198873 on 1 procs for 200 steps with 511 atoms Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -2209.16405022 -2211.41306903 -2211.41308557 Force two-norm initial, final = 10.4043 0.0210593 Force max component initial, final = 6.30602 0.00815881 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 200 200 Pair time (%) = 0.179433 (90.2249) Neigh time (%) = 0 (0) Comm time (%) = 0.00162888 (0.819054) Outpt time (%) = 0.00133228 (0.669917) Other time (%) = 0.0164788 (8.28609) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14236 ave 14236 max 14236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14236 Ave neighs/atom = 27.8591 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 2900 0 -2211.4131 -2211.4131 -3463.54 3463.54 2910 3.8305192e-13 -2211.4131 -2211.4131 -3463.54 3463.54 2920 4.1998898e-12 -2211.4131 -2211.4131 -3463.54 3463.54 2930 2.05054e-11 -2211.4131 -2211.4131 -3463.5396 3463.5396 2940 1.1017894e-10 -2211.4131 -2211.4131 -3463.5378 3463.5378 2950 4.3244e-10 -2211.4131 -2211.4131 -3463.531 3463.531 2960 2.0407018e-09 -2211.4131 -2211.4131 -3463.4976 3463.4976 2970 7.1342112e-09 -2211.4131 -2211.4131 -3463.3926 3463.3926 2980 2.7682389e-08 -2211.4132 -2211.4132 -3463.093 3463.093 2990 9.2888925e-08 -2211.4136 -2211.4136 -3463.2241 3463.2241 3000 3.1200983e-07 -2211.4156 -2211.4156 -3463.2627 3463.2627 3003 3.7462772e-07 -2211.4174 -2211.4174 -3462.9093 3462.9093 Loop time of 0.10325 on 1 procs for 103 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2211.41308557 -2211.41674311 -2211.41742768 Force two-norm initial, final = 0.0210593 0.00734388 Force max component initial, final = 0.00815881 0.00280677 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 103 103 Pair time (%) = 0.093724 (90.7738) Neigh time (%) = 0 (0) Comm time (%) = 0.000842333 (0.815819) Outpt time (%) = 0.000659227 (0.638477) Other time (%) = 0.00802445 (7.77187) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14242 ave 14242 max 14242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14242 Ave neighs/atom = 27.8708 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 2850 0 -2212.7602 -2212.7602 -3583.5856 3583.5856 2860 9.0878636e-10 -2212.7602 -2212.7602 -3583.5853 3583.5853 2870 9.963976e-09 -2212.7602 -2212.7602 -3583.583 3583.583 2880 4.8643735e-08 -2212.7602 -2212.7602 -3583.5728 3583.5728 2890 2.6123716e-07 -2212.7604 -2212.7604 -3583.5167 3583.5167 2900 1.0236333e-06 -2212.7608 -2212.7608 -3583.312 3583.312 2910 4.7810944e-06 -2212.7631 -2212.7631 -3582.2664 3582.2664 2920 1.6004174e-05 -2212.7701 -2212.7701 -3578.5456 3578.5456 2930 3.9742508e-05 -2212.787 -2212.787 -3560.753 3560.753 2940 3.9005819e-05 -2212.8007 -2212.8007 -3539.232 3539.232 2950 4.2394481e-05 -2212.817 -2212.817 -3506.2515 3506.2515 2960 1.0903904e-05 -2212.8222 -2212.8222 -3508.7341 3508.7341 2970 7.9210885e-07 -2212.8258 -2212.8258 -3515.6417 3515.6417 2980 2.0200398e-06 -2212.8266 -2212.8266 -3522.7814 3522.7814 2990 8.6750359e-08 -2212.827 -2212.827 -3536.5601 3536.5601 3000 4.2234644e-08 -2212.8271 -2212.8271 -3537.5014 3537.5014 3010 1.6124152e-07 -2212.8272 -2212.8272 -3537.0431 3537.0431 3018 9.8166943e-09 -2212.8273 -2212.8273 -3536.5194 3536.5194 Loop time of 0.167153 on 1 procs for 168 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2212.76019425 -2212.82725953 -2212.82726079 Force two-norm initial, final = 1.02576 0.00859213 Force max component initial, final = 0.227789 0.000860339 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 168 168 Pair time (%) = 0.152484 (91.2244) Neigh time (%) = 0 (0) Comm time (%) = 0.00136614 (0.817299) Outpt time (%) = 0.0010643 (0.636723) Other time (%) = 0.0122383 (7.3216) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14244 ave 14244 max 14244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14244 Ave neighs/atom = 27.8748 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 3018 0 -2212.8273 -2212.8273 -3536.5194 3536.5194 3019 5.1961006e-16 -2212.8273 -2212.8273 -3536.5194 3536.5194 Loop time of 0.00214791 on 1 procs for 1 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2212.82726079 -2212.82726079 -2212.82726079 Force two-norm initial, final = 0.00861342 0.00861342 Force max component initial, final = 0.000859006 0.000859006 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1 1 Pair time (%) = 0.00192785 (89.7547) Neigh time (%) = 0 (0) Comm time (%) = 1.71661e-05 (0.799201) Outpt time (%) = 0 (0) Other time (%) = 0.000202894 (9.44611) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14250 ave 14250 max 14250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14250 Ave neighs/atom = 27.8865 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 3000 0 -2209.4461 -2209.4461 -3095.9456 3095.9456 3010 8.1261469e-08 -2209.4462 -2209.4462 -3095.9577 3095.9577 3020 8.9086347e-07 -2209.4467 -2209.4467 -3096.0841 3096.0841 3030 4.3471769e-06 -2209.4488 -2209.4488 -3096.6348 3096.6348 3040 2.3287652e-05 -2209.4603 -2209.4603 -3099.6434 3099.6434 3050 9.0423362e-05 -2209.5015 -2209.5015 -3110.4398 3110.4398 3060 0.0004037923 -2209.6922 -2209.6922 -3161.3418 3161.3418 3070 0.0011756896 -2210.1685 -2210.1685 -3297.4165 3297.4165 3080 0.0019028122 -2210.9629 -2210.9629 -3531.9216 3531.9216 3090 6.2137419e-06 -2211.3429 -2211.3429 -3443.7797 3443.7797 3100 0.00012068499 -2211.4141 -2211.4141 -3493.5598 3493.5598 3110 0.00011788007 -2211.5046 -2211.5046 -3461.828 3461.828 3120 8.2324017e-06 -2211.5473 -2211.5473 -3467.6533 3467.6533 3130 1.6742782e-05 -2211.5256 -2211.5256 -3472.8796 3472.8796 3140 2.7916009e-06 -2211.4382 -2211.4382 -3471.9168 3471.9168 3150 2.006106e-06 -2211.4354 -2211.4354 -3463.3969 3463.3969 3160 1.1132456e-07 -2211.4243 -2211.4243 -3460.3027 3460.3027 3170 7.9501603e-07 -2211.4224 -2211.4224 -3466.2137 3466.2137 3180 1.5693447e-06 -2211.4157 -2211.4157 -3467.5643 3467.5643 3190 4.5073874e-07 -2211.4159 -2211.4159 -3464.4349 3464.4349 3200 4.5605611e-08 -2211.4159 -2211.4159 -3461.1485 3461.1485 Loop time of 0.20467 on 1 procs for 200 steps with 511 atoms Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -2209.44612988 -2211.41591394 -2211.41592602 Force two-norm initial, final = 9.69974 0.0858341 Force max component initial, final = 5.72119 0.047264 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 200 200 Pair time (%) = 0.180324 (88.1049) Neigh time (%) = 0 (0) Comm time (%) = 0.00159931 (0.78141) Outpt time (%) = 0.00135994 (0.664455) Other time (%) = 0.0213864 (10.4492) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14236 ave 14236 max 14236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14236 Ave neighs/atom = 27.8591 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 3200 0 -2211.4159 -2211.4159 -3461.1485 3461.1485 3210 6.363352e-12 -2211.4159 -2211.4159 -3461.1485 3461.1485 3220 6.9764081e-11 -2211.4159 -2211.4159 -3461.1491 3461.1491 3230 3.4049416e-10 -2211.4159 -2211.4159 -3461.1516 3461.1516 3240 1.8259763e-09 -2211.4159 -2211.4159 -3461.1654 3461.1654 3250 7.1157232e-09 -2211.4159 -2211.4159 -3461.2154 3461.2154 3260 3.2334027e-08 -2211.4159 -2211.4159 -3461.465 3461.465 3270 9.6643582e-08 -2211.416 -2211.416 -3462.2715 3462.2715 3280 1.1522971e-07 -2211.416 -2211.416 -3464.531 3464.531 3290 2.4360779e-07 -2211.416 -2211.416 -3462.9343 3462.9343 3300 6.6523334e-07 -2211.4164 -2211.4164 -3461.7677 3461.7677 3310 3.9228991e-10 -2211.4171 -2211.4171 -3462.9868 3462.9868 3315 4.1235167e-09 -2211.4172 -2211.4172 -3463.1569 3463.1569 Loop time of 0.11797 on 1 procs for 115 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2211.41592602 -2211.41716658 -2211.41718539 Force two-norm initial, final = 0.0858341 0.00985993 Force max component initial, final = 0.047264 0.00176473 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 115 115 Pair time (%) = 0.104719 (88.7674) Neigh time (%) = 0 (0) Comm time (%) = 0.00093627 (0.793651) Outpt time (%) = 0.000742912 (0.629747) Other time (%) = 0.0115719 (9.80918) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14242 ave 14242 max 14242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14242 Ave neighs/atom = 27.8708 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 2450 0 -2212.7843 -2212.7843 -3595.2514 3595.2514 2460 8.5183093e-10 -2212.7843 -2212.7843 -3595.2512 3595.2512 2470 9.3394987e-09 -2212.7844 -2212.7844 -3595.2488 3595.2488 2480 4.5594847e-08 -2212.7844 -2212.7844 -3595.2386 3595.2386 2490 2.4485451e-07 -2212.7845 -2212.7845 -3595.1821 3595.1821 2500 9.5935951e-07 -2212.7849 -2212.7849 -3594.9762 3594.9762 2510 4.4778353e-06 -2212.7871 -2212.7871 -3593.9242 3593.9242 2520 1.4961605e-05 -2212.7936 -2212.7936 -3590.1803 3590.1803 2530 3.5496471e-05 -2212.8084 -2212.8084 -3572.259 3572.259 2540 2.5631034e-05 -2212.8169 -2212.8169 -3552.706 3552.706 2550 1.9884496e-05 -2212.8226 -2212.8226 -3529.3402 3529.3402 2560 9.2947139e-06 -2212.8231 -2212.8231 -3526.0053 3526.0053 2570 6.9140604e-07 -2212.8262 -2212.8262 -3528.8317 3528.8317 2580 1.3513114e-06 -2212.8269 -2212.8269 -3532.3881 3532.3881 2590 5.4419425e-08 -2212.8272 -2212.8272 -3538.7396 3538.7396 2600 3.3945791e-08 -2212.8273 -2212.8273 -3539.7127 3539.7127 2610 8.23128e-08 -2212.8273 -2212.8273 -3538.9121 3538.9121 2620 1.1207277e-08 -2212.8273 -2212.8273 -3538.3012 3538.3012 Loop time of 0.170551 on 1 procs for 170 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2212.78434682 -2212.8272881 -2212.82728957 Force two-norm initial, final = 0.993099 0.00850767 Force max component initial, final = 0.219189 0.00125434 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 170 170 Pair time (%) = 0.15492 (90.8352) Neigh time (%) = 0 (0) Comm time (%) = 0.00136232 (0.798778) Outpt time (%) = 0.0010581 (0.620402) Other time (%) = 0.0132103 (7.74565) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14246 ave 14246 max 14246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14246 Ave neighs/atom = 27.8787 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 2620 0 -2212.8273 -2212.8273 -3538.3012 3538.3012 2621 5.1311765e-16 -2212.8273 -2212.8273 -3538.3012 3538.3012 Loop time of 0.00216603 on 1 procs for 1 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2212.82728957 -2212.82728957 -2212.82728957 Force two-norm initial, final = 0.00855944 0.00855944 Force max component initial, final = 0.00125026 0.00125026 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1 1 Pair time (%) = 0.00193214 (89.202) Neigh time (%) = 0 (0) Comm time (%) = 1.71661e-05 (0.792515) Outpt time (%) = 0 (0) Other time (%) = 0.000216722 (10.0055) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14250 ave 14250 max 14250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14250 Ave neighs/atom = 27.8865 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 2700 0 -2212.7569 -2212.7569 -3576.0451 3576.0451 2710 9.7188081e-10 -2212.7569 -2212.7569 -3576.0448 3576.0448 2720 1.0655729e-08 -2212.7569 -2212.7569 -3576.0423 3576.0423 2730 5.2020415e-08 -2212.7569 -2212.7569 -3576.0313 3576.0313 2740 2.793594e-07 -2212.7571 -2212.7571 -3575.9708 3575.9708 2750 1.0944559e-06 -2212.7576 -2212.7576 -3575.75 3575.75 2760 5.1075644e-06 -2212.76 -2212.76 -3574.6212 3574.6212 2770 1.7028746e-05 -2212.7675 -2212.7675 -3570.5953 3570.5953 2780 4.0679011e-05 -2212.785 -2212.785 -3551.2495 3551.2495 2790 3.9470736e-05 -2212.799 -2212.799 -3527.7597 3527.7597 2800 4.8517844e-05 -2212.8172 -2212.8172 -3502.3963 3502.3963 2810 8.7285589e-06 -2212.8241 -2212.8241 -3514.6913 3514.6913 2820 9.8939642e-07 -2212.8256 -2212.8256 -3517.317 3517.317 2830 1.8116437e-06 -2212.8264 -2212.8264 -3522.5611 3522.5611 2840 2.7149681e-07 -2212.8269 -2212.8269 -3531.9314 3531.9314 2850 4.3695307e-08 -2212.8271 -2212.8271 -3532.9231 3532.9231 2860 1.6559853e-07 -2212.8271 -2212.8271 -3533.7939 3533.7939 2870 2.8425846e-07 -2212.8272 -2212.8272 -3536.1616 3536.1616 2874 3.9903479e-08 -2212.8273 -2212.8273 -3536.1954 3536.1954 Loop time of 0.172699 on 1 procs for 174 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2212.75691607 -2212.82725719 -2212.82726209 Force two-norm initial, final = 1.06077 0.00846157 Force max component initial, final = 0.264354 0.000819037 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 174 174 Pair time (%) = 0.157697 (91.3132) Neigh time (%) = 0 (0) Comm time (%) = 0.00140429 (0.813141) Outpt time (%) = 0.00113344 (0.656311) Other time (%) = 0.0124643 (7.21735) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14246 ave 14246 max 14246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14246 Ave neighs/atom = 27.8787 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 2874 0 -2212.8273 -2212.8273 -3536.1954 3536.1954 2875 5.0194725e-16 -2212.8273 -2212.8273 -3536.1954 3536.1954 Loop time of 0.00213385 on 1 procs for 1 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2212.82726209 -2212.82726209 -2212.82726209 Force two-norm initial, final = 0.00846576 0.00846576 Force max component initial, final = 0.000818596 0.000818596 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1 1 Pair time (%) = 0.00191379 (89.6872) Neigh time (%) = 0 (0) Comm time (%) = 1.78814e-05 (0.837989) Outpt time (%) = 0 (0) Other time (%) = 0.000202179 (9.47486) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14250 ave 14250 max 14250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14250 Ave neighs/atom = 27.8865 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 2950 0 -2212.776 -2212.776 -3598.3431 3598.3431 2960 8.8762318e-10 -2212.776 -2212.776 -3598.3429 3598.3429 2970 9.7319244e-09 -2212.776 -2212.776 -3598.3405 3598.3405 2980 4.7510615e-08 -2212.776 -2212.776 -3598.33 3598.33 2990 2.5514164e-07 -2212.7762 -2212.7762 -3598.2726 3598.2726 3000 9.9965185e-07 -2212.7766 -2212.7766 -3598.0629 3598.0629 3010 4.6655045e-06 -2212.7789 -2212.7789 -3596.9913 3596.9913 3020 1.5579347e-05 -2212.7856 -2212.7856 -3593.1718 3593.1718 3030 3.6638907e-05 -2212.8011 -2212.8011 -3574.8621 3574.8621 3040 2.8875745e-05 -2212.8109 -2212.8109 -3554.7553 3554.7553 3050 3.0677806e-05 -2212.8214 -2212.8214 -3531.3628 3531.3628 3060 1.1181294e-05 -2212.8227 -2212.8227 -3524.6183 3524.6183 3070 6.8424623e-07 -2212.8262 -2212.8262 -3529.3546 3529.3546 3080 1.3419573e-06 -2212.8269 -2212.8269 -3532.5419 3532.5419 3090 7.1418776e-08 -2212.8272 -2212.8272 -3537.9361 3537.9361 3100 2.81691e-08 -2212.8272 -2212.8272 -3538.9238 3538.9238 3110 7.5142588e-08 -2212.8273 -2212.8273 -3538.5997 3538.5997 3117 4.4031701e-09 -2212.8273 -2212.8273 -3538.0896 3538.0896 Loop time of 0.167823 on 1 procs for 167 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2212.77601703 -2212.82728707 -2212.82728788 Force two-norm initial, final = 1.01375 0.00815425 Force max component initial, final = 0.227712 0.0009868 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 167 167 Pair time (%) = 0.151829 (90.4701) Neigh time (%) = 0 (0) Comm time (%) = 0.00137258 (0.817872) Outpt time (%) = 0.00108123 (0.644268) Other time (%) = 0.0135396 (8.06777) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14246 ave 14246 max 14246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14246 Ave neighs/atom = 27.8787 Neighbor list builds = 0 Dangerous builds = 0 Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 3117 0 -2212.8273 -2212.8273 -3538.0896 3538.0896 3118 4.8497768e-16 -2212.8273 -2212.8273 -3538.0896 3538.0896 Loop time of 0.00220513 on 1 procs for 1 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2212.82728788 -2212.82728788 -2212.82728788 Force two-norm initial, final = 0.00832143 0.00832143 Force max component initial, final = 0.00115856 0.00115856 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1 1 Pair time (%) = 0.00192499 (87.2959) Neigh time (%) = 0 (0) Comm time (%) = 1.81198e-05 (0.82171) Outpt time (%) = 0 (0) Other time (%) = 0.000262022 (11.8824) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14250 ave 14250 max 14250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14250 Ave neighs/atom = 27.8865 Neighbor list builds = 0 Dangerous builds = 0 Loop time of 25.5724 on 1 procs for 22 steps with 511 atoms TAD stats: NEB time (%) = 6.39887 (25.0226) Dynamics time (%) = 0 (0) Quench time (%) = 0 (0) Comm time (%) = 0 (0) Output time (%) = 0 (0) Other time (%) = 19.1735 (74.9774) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14250 ave 14250 max 14250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14250 Ave neighs/atom = 27.8865 Neighbor list builds = 0 Dangerous builds = 0